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Understanding the interlayer interaction at the nanoscale in two-dimensional (2D) transition metal carbides and nitrides (MXenes) is important to improve their exfoliation/delamination process and application in (nano)-tribology. The layer-substrate interaction is also essential in (nano)-tribology as effective solid lubricants should be resistant against peeling-off during rubbing. Previous computational studies considered MXenes' interlayer coupling with oversimplified, homogeneous terminations while neglecting the interaction with underlying substrates. In our study, Ti-based MXenes with both homogeneous and mixed terminations are modeled using density functional theory (DFT). An ad hoc modified dispersion correction scheme is used, capable of reproducing the results obtained from a higher level of theory. The nature of the interlayer interactions, comprising van der Waals, dipole-dipole, and hydrogen bonding, is discussed along with the effects of MXene sheet's thickness and C/N ratio. Our results demonstrate that terminations play a major role in regulating MXenes' interlayer and substrate adhesion to iron and iron oxide and, therefore, lubrication, which is also affected by an external load. Using graphene and MoS2 as established references, we verify that MXenes' tribological performance as solid lubricants can be significantly improved by avoiding -OH and -F terminations, which can be done by controlling terminations via post-synthesis processing.

A novel reconstruction of a two-dimensional layer of KBr on an Ir(111) surface is observed by high-resolution noncontact atomic force microscopy and verified by density functional theory (DFT). The observed KBr structure is oriented along the main directions of the Ir(111) surface, but forms a characteristic double-line pattern. Comprehensive calculations by DFT, taking into account the observed periodicities, resulted in a new low-energy reconstruction. However, it is fully relaxed into a common cubic structure when a monolayer of graphene is located between substrate and KBr. By using Kelvin probe force microscopy, the work functions of the reconstructed and the cubic configuration of KBr were measured and indicate, in accordance with the DFT calculations, a difference of nearly 900 meV. The difference is due to the strong interaction and local charge displacement of the K+/Br− ions and the Ir(111) surface, which are reduced by the decoupling effect of graphene, thus yielding different electrical and mechanical properties of the top KBr layer.

International audience; Molybdenum dithiocarbamates (MoDTCs) are a class of lubricant additives widely employed in automotives. Most of the studies concerning MoDTC take into account the dimeric structures because of their industrial relevance, with the mononuclear compounds usually neglected, because isolating and characterizing subgroups of MoDTC molecules are generally difficult. However, the byproducts of the synthesis of MoDTC can impact the friction reduction performance at metallic interfaces, and the effect of mononuclear MoDTC (mMoDTC) compounds in the lubrication has not been considered yet in the literature. In this study, we consider for the first time the impurities of MoDTC consisting of mononuclear compounds and combine experimental and computational techniques to elucidate the interaction of these impurities with binuclear MoDTC in commercial formulations. We present a preliminary strategy to separate a commercial MoDTC product in chemically different fractions. These fractions present different tribological behaviors depending on the relative amount of mononuclear and binuclear complexes. The calculations indicate that the dissociation mechanism of mMoDTC is similar to the one observed for the dimeric structures. However, the different chemical properties of mMoDTC impact the kinetics for the formation of the beneficial molybdenum disulfide (MoS2) layers, as shown by the tribological experiments. These results help to understand the functionality of MoDTC lubricant additives, providing new insights into the complex synergy between the different chemical structures.

Tribological phenomena, such as wear and boundary lubrication, are deeply influenced by tribochemical reactions, i.e., chemical reactions occurring in the presence of mechanical stresses. Atomistic descriptions of these processes are still in their infancies because of the high computational costs required to properly describe the buried sliding interface by theoretical methods. In this paper we outline the application of the Quantum Mechanics/Molecular Mechanics approach to simulate tribochemical reactions during sliding and show that it can accurately describe the tribochemistry of graphene interacting with water molecules, a system which is of relevance for technological applications. Comparison with ab initio (Car-Parrinello) and classical (using the ReaxFF force field) molecular dynamics calculations highlights the advantages of this hybrid approach both in terms of computational costs and accuracy of the results.

Recent nanofriction experiments of xenon on graphene revealed that the slip onset can be induced by increasing the adsorbate coverage above a critical value, which depends on temperature. Moreover, the xenon slippage on gold is much higher than on graphene in spite of the same physical nature of the interactions. To shed light on these intriguing results we have performed molecular dynamics simulations relying on ab initio derived potentials. By monitoring the interfacial structure factor as a function of coverage and temperature, we show that the key mechanism to interpret the observed frictional phenomena is the size-dependence of the island commensurability. The latter quantity is deeply affected also by the lattice misfit, which explains the different frictional behavior of Xe on graphene and gold., Comment: 9 pages, 4 figures, 2 tables

Among the members of the transition metal dichalcogenides (TMD) family, molybdenum disulfide has the most consolidated application outcomes in tribological fields. However, despite the growing usage as nanostructured solid lubricant due to its lamellar structure, little is known about the atomistic interactions taking place at the interface between two MoS2 sliding layers, especially at high loads. By means of ab initio modeling of the static potential energy surface and charge distribution analysis, we demonstrate how electrostatic interactions, negligible in comparison with van der Waals and Pauli contributions at zero load, progressively affect the sliding motion at increasing loads. As such, they discriminate the relative stability and the frictional behavior of bilayers where the two monolayers defining the interface have a different relative orientation. In particular, for antiparallel sliding layers we observed a load-induced increase of both the depth of the minima and the height of the energy barriers compared to parallel ones, which may have important consequences for the fabrication of more efficient ultralow friction devices at the nanoscale.

It has been recently reported that graphene is able to significantly reduce the friction coefficient of steel-on-steel sliding contacts. The microscopic origin of this behavior has been attributed to the mechanical action of load carrying capacity. However, a recent work highlighted the importance of the chemical action of graphene. According to this work graphene reduces the adhesion of iron interfaces by reducing the surface energy thanks to a passivation effect. The aim of the present work is to clarify the still debated lubricating behavior of graphene flakes. We perform pin-on-disc experiments using liquid dispersed graphene solution as a lubricant. Two different materials, pure iron and bronze are tested against 100Cr6 steel. Raman spectroscopy is used to analyze the surfaces after the friction tests. The results of these tests prove that graphene flakes have a beneficial effect on the friction coefficient. At the same time they show a tendency of graphene to passivate the native iron surfaces that are exposed during sliding as a consequence of wear., 16 pages, 4 figures

Understanding water interaction with diamond surfaces is fundamental for applications in tribology, device technology, and microelectronics operating in biological environments. In this paper, we provide a full microscopic description of the interaction of water with diamond (001) surfaces. We performed ab initio calculations within the framework of density functional theory including long-range van der Waals interactions. We considered both native and hydrogenated surfaces. We calculated the structure and the energetics for molecular and dissoiative adsorption, and in the case of exothermic proesses, we determined the energy barriers for dissoiation. Our results allow prediction of the formation of water islands on native surfaces that grow along and perpendicularly to dimer rows. Moreover, they highlight the role played by the water coverage in determining the adsorption mode (physisorption or dissoiation), suggesting an explanation for experimental results on similar Si(001) surfaces. Finally, we provide an understanding on the mechanism of carbon dangling bond passivation by water which is the key factor in determining the excellent tribological performances of diamond in humid environments as measured in experiments. © 2010 American Chemical Society.

Although very similar in many technological applications, graphene and MoS2 bear significant differences if exposed to humid environments. As an example, lubrication properties of graphene are reported to improve while those of MoS2 to deteriorate: it is unclear whether this is due to oxidation from disulfide to oxide or to water adsorption on the sliding surface. By means of ab initio calculations we show here that these two layered materials have similar adsorption energies for water on the basal planes. They both tend to avoid water intercalation between their layers and to display only mild reactivity of defects located on the basal plane. It is along the edges where marked differences arise: graphene edges are more reactive at the point that they immediately prompt water splitting. MoS2 edges are more stable and consequently water adsorption is much less favoured than in graphene. We also show that water-driven oxidation of MoS2 layers is unfavoured with respect to adsorption., 17 pages, 4 figures

Recent tribological experiments revealed that graphene is able to lubricate macroscale steel-on-steel sliding contacts very effectively both in dry and humid conditions. This effect has been attributed to a mechanical action of graphene related to its load-carrying capacity. Here we provide further insight into the functionality of graphene as lubricant by analysing its tribochemical action. By means of first principles calculations we show that graphene binds strongly to native iron surfaces highly reducing their surface energy. Thanks to a passivating effect, the metal surfaces coated by graphene become almost inert and present very low adhesion and shear strength when mated in a sliding contact. We generalize the result by establishing a connection between the tribological and the electronic properties of interfaces, which is relevant to understand the fundamental nature of frictional forces., Comment: 19 pages, 6 figures

Sulfur and phosphorus are key elements for the functionality of lubricant additives used in extreme pressure applications, such as synchronizer systems in cars. To understand their mechanism of action we combine first principles calculations and gas phase lubrication experiments. The surface spectroscopy analysis performed in situ after the tribological test indicates that iron sulfide (phosphide) is formed by rubbing steel-on-steel in the presence of organo-sulfur (-phosphorus) molecules. We, thus, study the effects of elemental sulfur and phosphorus on the interfacial properties of iron by spin-polarized density functional theory calculations. The results show that both the elements are very effective in reducing the adhesion and shear strength of iron. Sulfur is predicted to be more effective than phosphorus, especially at high pressure. Gas phase lubrication experiments confirm these results, indicating that the friction coefficient of iron-sulphide is lower than that of iron-phosphide and both S and P dramatically reduce the friction of steel-on-steel. These results indicate that the release of elemental sulfur and phosphorus may be the key mechanism to controlling the tribological properties of the metal interface and elucidate that the underling microscopic phenomenon is metal passivation.

Diamond and diamond-like carbon (DLC) are used as coating materials for numerous applications, ranging from biomedicine to tribology. Recently, it has been shown that the hydrophilicity of the carbon films can be enhanced by silicon doping, which highly improves their biocompatibility and frictional performances. Despite the relevance of these properties for applications, a microscopic understanding on the effects of silicon is still lacking. Here we apply ab initio calculations to study the interaction of water molecules with Si-incorporated C(001) surfaces. We find that the presence of Si dopants considerably increases the energy gain for water chemisorption and decreases the energy barrier for water dissociation by more than 50%. We provide a physical rational for the phenomenon by analysing the electronic charge displacements occuring upon adsorption. We also show that once hydroxylated, the surface is able to bind further water molecules much strongly than the clean surface via hydrogen-bond networks. This two-step process is consistent with and can explain the enhanced hydrophilic character observed in carbon-based films doped by silicon.

Organophosphorus compounds are common additives included in liquid lubricants for many applications, in particular automotive applications. Typically, organic phosphites function as friction-modifiers whereas phosphates as anti-wear additives. While the antiwear action of phosphates is now well understood, the mechanism by which phosphites reduce friction is still not clear. Here we study the tribochemistry of both phosphites and phosphates using gas phase lubrication (GPL) and elucidate the microscopic mechanisms that lead to the better frictional properties of phosphites. In particular, by in situ spectroscopic analysis we show that the friction reduction is connected to the presence of iron phosphide, which is formed by tribochemical reactions involving phosphites. The functionality of elemental phosphorus in reducing the friction of iron-based interfaces is elucidated by first principle calculations. In particular, we show that the work of separation and shear strength of iron dramatically decrease by increasing the phosphorus concentration at the interface. These results suggest that the functionality of phosphites as friction modifiers may be related to the amount of elemental phosphorus that they can release at the tribological interface.

The reaction of trimethyl-phosphite, TMPi, with a clean Fe(110) surface has been investigated by ab initio calculations. The most stable configurations and energies are identified for both molecular and dissociative adsorption. The calculated reaction energies indicate that dissociation is energetically more favorable than molecular adsorption and we provide a description of the dissociation path and the associated energy barrier. In situ XPS analysis of adsorbed TMPi on metallic iron confirmed molecular chemisorption and dissociation at high temperature. These results shed light on the mechanism of phosphorus release from organophosphites at the iron surface, which is important for the functionality of these phosphorus-based additives, included in lubricants for automotive applications.

We show, by electronic structure based molecular dynamics simulations, that an extra electron injected in crystalline polyethylene should fall spontaneously into a self-trapped state, a shallow donor with a large novel distortion pattern involving a pair of trans-gauche defects. Parallel calculations show instead that a hole will remain free and delocalized. We trace the difference of behavior to the intrachain nature of the hole, as opposed to the interchain one of the electron, and argue that applicability of this concept could be more general. Thus electrons (but not holes) should tend to self-trap in saturated organic insulators, but not for example in aromatic insulators, where both carriers are intrachain. © 2002 Elsevier Science B.V. All rights reserved.

The nanofriction of Xe monolayers deposited on graphene was explored with a quartz crystal microbalance (QCM) at temperatures between 25 and 50 K. Graphene was grown by chemical vapor deposition and transferred to the QCM electrodes with a polymer stamp. At low temperatures, the Xe monolayers are fully pinned to the graphene surface. Above 30 K, the Xe film slides and the depinning onset coverage beyond which the film starts sliding decreases with temperature. Similar measurements repeated on bare gold show an enhanced slippage of the Xe films and a decrease of the depinning temperature below 25 K. Nanofriction measurements of krypton and nitrogen confirm this scenario.This thermolubric behavior is explained in terms of a recent theory of the size dependence of static friction between adsorbed islands and crystalline substrates., 5 pages, 3 figures

Tribochemical reactions are chemical processes, usually involving lubricant or environment molecules, activated at the interface between two solids in relative motion. They are difficult to be monitored in situ, which leaves a gap in the atomistic understanding required for their control. Here we report the real-time atomistic description of the tribochemical reactions occurring at the interface between two diamond films in relative motion, by means of large scale ab initio molecular dynamics. We show that the load-induced confinement is able to catalyze diamond passivation by water dissociative adsorption. Such passivation decreases the energy of the contacting surfaces and increases their electronic repulsion. At sufficiently high coverages, the latter prevents surface sealing, thus lowering friction. Our findings elucidate effects of the nanoscale confinement on reaction kinetics and surface thermodynamics, which are important for the design of new lubricants. © 2013 American Physical Society.

The existence of the static friction force Fs implies that two surfaces in contact are locked into a free energy minimum. The microscopic origin of this minimum can be easily understood if considering commensurate interfaces where all the slider particles occupy the minima of the substrate potential. On the contrary, in incommensurate interfaces the particle arrangement on the substrate gives rise to an interaction potentialbetweenthesurfaceswhichisflatexceptforboundary effects. 1,2 One proposed explanation for the origin of static friction in macroscopic interfaces is that small molecules, the so-called “third bodies,” adsorbed on surfaces exposed to air can arrange to lock together the contacting surfaces. 3 Yet some observed frictional phenomena remain puzzling, even at the nanoscale. An example is provided by the stick-slip motion of tips sliding on crystalline substrates: The recorded friction force maps usually present the substrate periodicity independently from the tip structure (often amorphous) and environmental conditions, including vacuum. In this Rapid Communication we describe the atomistic mechanisms that determine the effective commensurability of two surfaces in contact, which we show can differ highly from the geometrical commensurability of the separated surfaces. We consider monolayer (ML) islands of krypton on copper. This idealized system has been studied experimentally by means of a quartz crystal microbalance (QCM). 4 We use molecular dynamics simulations based on a first-principles derived potential for the film-substrate interaction. A direct visualization of the particle positions relative to the minima of the substrate potential allowed us to resolve domain structures. Domains are formed in incommensurate interfaces becauseofthecompetitioninminimizingtheinterfacialenergy and elastic strain energy. When the size of the contact is reduced below a critical radius Rc, domains coalesce and the interface becomes commensurate. This structural transition is accompanied by a sharp increase of static friction. It is interesting to notice that the complementary process, i.e., the depinning of a commensurate interface, occurs by the nucleation and growth of domains. 5 We verify that the sizeinducedfrictionalappearanceoccursalsointhree-dimensional systemswithcovalentbondsbyconsideringclustersofsilicon. We describe these results within the nucleation theory and we derive an analytical expression for the critical dimension. It

We calculate the energy cost to create dangling bonds on hydrogenated diamond (001) surfaces by means of spin-polarized first-principle calculations. We demonstrate that the dangling bond formation energy depends on both the density and the arrangement of the dangling bonds already present on the surface. In particular, at low dangling bond density, hydrogen removal is less energetically costly than at high dangling bond density. We also find that adjacent dangling bonds are more stable in the antiferromagnetic configuration than in the ferromagnetic one. We provide quantitative information and a physical rationale of these phenomena. © 2012 American Physical Society.

Nanocrystalline diamond (NCD) has attracted much attention in recent years because of improvements in growth methodologies that have provided increases in both film thickness and growth rate, while preserving the outstanding mechanical properties of diamond material. We provide here some evidence, based on combined experimental and first-principles analyses, that ultralow friction of nanocrystalline diamond in the presence of water vapor is associated with OH and H passivation of sliding surfaces, resulting from the dissociative adsorption of H 2O molecules. The presence of these adsorbates (OH and H fragments) keeps the surfaces far apart preventing the formation of covalent bonds across the interface. H-passivated surfaces, resulting from the dissociative adsorption of H 2 molecules, appears to be more efficient in further reducing friction than OH-terminated surfaces. © 2012 American Chemical Society.

We present accurate calculations of friction in graphene films in configurations simulating the presence of an anchoring substrate. We find that a slider induces both out-of-plane and shear deformations, which increase with the thickness of the supported film. We elucidate the new frictional mechanism connected to shear layer motions, which is minimal for systems with the smallest number of layers.

We propose a method to calculate the ideal shear strength τ of two surfaces in contact by ab initio calculations. This quantity and the work of adhesion γ are the interfacial parameters usually derived from tip-based friction force measurements. We consider diamond interfaces and quantitatively evaluate the effects of surface orientation and passivation. We find that in the case of fully passivated interfaces, γ is not affected by the orientation and the alignment of the surfaces in contact. On the contrary, τ does show a dependence on the atomic-scale roughness of the interface. The surface termination has a major impact on the tribological properties of diamond. The presence of dangling bonds, even at concentrations low enough to prevent the formation of interfacial C-C bonds, causes an increase in the resistance to sliding by 2 orders of magnitude with respect to the fully hydrogenated case. We discuss our findings in relation to experimental observations. © 2011 American Chemical Society.

It has been known for centuries that a body in contact with a substrate will start to slide when the lateral force exceeds the static friction force. Yet the microscopic mechanisms ruling the crossover from static to dynamic friction are still the object of active research. Here, we analyze the onset of slip of a xenon (Xe) monolayer sliding on a copper (Cu) substrate. We consider thermal-activated creep under a small external lateral force, and observe that slip proceeds by the nucleation and growth of domains in the commensurate interface between the film and the substrate. We measure the activation energy for the nucleation process considering its dependence on the external force, the substrate corrugation, and particle interactions in the film. To understand the results, we use the classical theory of nucleation and compute analytically the activation energy which turns out to be in excellent agreement with numerical results. We discuss the relevance of our results to understand experiments on the sliding of adsorbed monolayers.

Experimental findings indicate that the impressively low friction and wear of diamond in humid environments are determined by the surface passivation. In this paper, we investigate the relationship between the surface chemistry and the nanotribological properties of diamond surfaces. We consider the (2x1)-C(001) surface taking into account different terminations constituted of hydrogen, oxygen, and hydroxyl groups. We analyze the adsorbate geometry and the polarization of the surface bonds. We discuss the stability of the different surface terminations in different conditions, which account for the presence in the environment of H-2, O-2, and H2O molecules in different concentrations and we present the surface phase diagram. Finally, we report the calculated adhesion energy between the passivated surfaces and analyze its variation as a function both of the surface separation and of the surface relative lateral position. In this way, we provide information on the effect of the different adsorbates on the interaction between diamond surfaces and on the magnitude and anisotropy of friction forces.

In this Letter we show that friction of anticorrugating systems can be dramatically decreased by applying an external load. The counterintuitive behavior that deviates from the macroscopic Amonton law is dictated by quantum mechanical effects that induce a transformation from anticorrugation to corrugation in the near-surface region. We describe the load-driven modifications occurring in the potential energy surface of different rare gas-metal adsorbate systems, namely, Ar, Kr, Xe on Cu(111), and Xe on Ag(111), and we calculate the consequent friction drop for the commensurate Xe/Cu system by means of combined ab initio and classical molecular dynamics simulations.

In this paper we present a first-principle study on the energetics of a single As2 molecule on GaSb(0 0 1) reconstructed surface. In order to shed light into the mechanisms of anion exchange at the Sb-rich GaSb(0 0 1) surface, we studied firstly As2 adsorption and then As for Sb exchange. We identify a surface region where both the processes are energetically favored. The results of this twofold analysis can be combined to derive possible reaction paths for the anion exchange process. © 2005 Elsevier B.V. All rights reserved.

We review some recent investigations on prototypical SiC-based interfaces, as obtained from first-principles molecular dynamics. We discuss the interface with vacuum, and the role played by surface reconstruction in SiC homoepitaxy, and adatom diffusion. Then we move to the description of a buried, highly mismatched semiconductor interface, the one which occurs between SiC and Si, its natural substrate for growth: in this case, the mechanism governing the creation of a network of dislocations at the SiC/Si interface is presented, along with a microscopic description of the dislocation core. Finally, we describe a template solid/liquid interface, water on SiC: based on the predicted structure of SiC surfaces covered with water molecules, we propose (i) a way of nanopatterning cubic SiC(001) for the attachment of biomolecules and (ii) experiments to reveal the local geometry of adsorbed water.

We report results of ab initio total-energy and electronic-structure calculations for the Sb-stabilizedGaSbs001d surface. We consider different reconstruction models proposed in the literature on the basis ofexperimental observations in typical GaSb growth conditions and present the T=0 surface stability diagram.We found that dimer-baseds433d reconstructions are favored over widely proposed s133d/cs236d modelsthat have a similar structure, but do not satisfy the electron counting rule. We discuss also the stability of theb2s234d reconstruction for comparison with the As-based GaAss001d and InAss001d surfaces that present thisphase in a wide range of surface preparation conditions. We predict the surface band structure of the GaSbs001dstable configurations and identify the nature of the surface bands. All thes433d reconstructions turned out tobe semiconducting with an energy gap slightly smaller than the GaSb bulk value.DOI: 10.1103/PhysRevB.71.075323 PACS numberssd: 68.35.Md, 71.15.MbI. INTRODUCTION

We present first-principle calculations on the initial stages of SiC homoepitaxial growth on the $\ensuremath{\beta}\mathrm{\text{\ensuremath{-}}}\mathrm{S}\mathrm{i}\mathrm{C}(111)\mathrm{\text{\ensuremath{-}}}(\sqrt{3}\ifmmode\times\else\texttimes\fi{}\sqrt{3})$ surface. We show that the nonstoichiometric reconstruction plays a relevant role in favoring the attainment of high-quality films. The motivation is twofold: On one hand, we find that the reconstruction controls the kinetics of adatom incorporation; on the other hand, we observe that the energy gain upon surface stability can induce the reorganization of the deposited material into a crystalline structure, thus revealing that a surface-driven mechanism is able to stabilize defect-free layer deposition on Si-rich surfaces.

We present the ab initio results for the energetics of several SiC surfaces having different underlying bulk polytypes, to investigate the role of surface effects in the mechanisms of stacking inversion in SiC. We considered the Si adatom $\sqrt{3}\ifmmode\times\else\texttimes\fi{}\sqrt{3}$ reconstruction for the cubic SiC(111) and the hexagonal SiC(0001) surfaces, taking into account the different subsurface bulk terminations compatible with the $4H$ and $6H$ polytypes, and allowing for two opposite stacking orientations of the topmost surface layer. Our investigation reveals that the energy differences among SiC polytypes are enhanced at the surface with respect to the bulk, and two-dimensional effects favor the formation of cubic SiC. We discuss the relevant role played by the surface energetics in the homoepitaxial growth of SiC.

First-principles calculations are used to investigate the electronic properties of the surfaces of polyethylene. The calculations support the experimental evidence of a negative electron affinity, with calculated values of -0.17 eV and -0.10 eV for surfaces with chains perpendicular and parallel to the surface normal, respectively. Both surfaces exhibit a surface state with binding energy -1.2 +/- 0.5 eV with respect to the bulk polyethylene conduction band minimum. Implications of these findings on spectroscopy, as well as on the transport and aging properties of polyethylene for high-voltage applications, are discussed.

Phosphorene, a single layer of black phosphorus, is attracting interest for several applications, among which tribology. Here, we investigate its possible use as a solid lubricant for iron-based materials by comparing its friction-reduction properties with $$\hbox {MoS}_{2}$$ MoS 2 and graphene. Through first-principle calculations, we predict that phosphorene adheres more strongly to the native iron surface than the other considered 2D materials. The higher adhesion suggests that a stable and durable coverage of reactive surface regions can be obtained with phosphorene. Furthermore, our simulation uncovers the peculiar behavior of phosphorene to exfoliate into two atomic-thin layers upon interface intercalation. This capability makes phosphorene reduce the nano-asperity adhesion very efficiently thanks to the simultaneous passivation of the surface and countersurface. These results suggest that better performances could be obtained by phosphorene than other solid lubricants at low concentrations.