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Low-energy light ion beams are an essential resource in lithography for nanopatterning magnetic materials and interfaces due to their ability to modify the structure and properties of metamaterials. Here we create ferromagnetic/non-ferromagnetic heterostructures with a controlled layer thickness and nanometer-scale precision. For this, hydrogen ion (H+) irradiation is used to reduce the antiferromagnetic nickel oxide (NiO) layer into ferromagnetic Ni with lower fluence than in the case of helium ion (He+) irradiation. Our results indicate that H+ chemical affinity with oxygen is the primary mechanism for efficient atom remotion, as opposed to He+ irradiation, where the chemical affinity for oxygen is negligible.

The electrolyte intercalation mechanism facilitates the insertion/extraction of charge into the electrode material in rechargeable batteries. Aluminum fluoride (AlF$_{3}$) has been used as an electrolyte in rechargeable aluminum batteries with graphite electrodes, demonstrating improved reversibility of battery charging and discharging processes; however, the intercalation mechanism of this neutral molecule in graphite is so far unknown. In this work, we combine scanning tunneling microscopy (STM) in ultra-high vacuum conditions, calculations based on density functional theory, and large-scale molecular dynamics simulations to reveal the mechanism of AlF$_{3}$ intercalation in highly oriented pyrolytic graphite (HOPG). We report the formation of AlF$_{3}$ molecules clusters between graphite layers, their self-assembly by graphene buckling-mediated interactions, and explain the origin and distribution of superficial {\it blisters} in the material. Our findings have implications for understanding the relationship between the mobility and clustering of molecules and the expansion of the anode material. This, in turn, paves the way for future enhancements in the performance of energy storage systems., Comment: 10 pages, 4 figures, SI on demand

The interaction mechanisms of water with nanoscale geometries remain poorly understood. This study focuses on behaviour of water clusters under varying external electric fields with a particular focus on molecular ferroelectric devices. We employ a two-fold approach, combining experiments with large-scale molecular dynamics simulations on graphene nanoribbon field effect transistors. We show that bilayer graphene nanoribbons provide stable anchoring of water clusters on the oxygenated edges, resulting in a ferroelectric effect. A molecular dynamics model is then used to investigate water cluster behaviour under varying external electric fields. Finally, we show that these nanoribbons exhibit significant and persistent remanent fields that can be employed in ferroelectric heterostructures and neuromorphic circuits.

The physics of dynamic friction on water molecule contaminated surfaces is still poorly understood. In line with the growing interest in hydrophobic contact for industrial applications, this paper focuses on friction mechanisms in such interfaces. As a commonly used material, contact with graphite is considered in a twin-fold approach based on experimental investigations using the circular mode atomic force microscopy technique combined with molecular dynamic simulations. We demonstrate that an intuitive paradigm, which asserts that water molecules are squeezed out of a hydrophobic contact, should be refined. As a consequence, we introduce a mechanism considering a droplet produced within the sliding nano-contact by the accumulation of water adsorbed on the substrate. Then we show that a full slip regime of the droplet sliding on the hydrophobic substrate explains the experimental tribological behavior., Comment: 23 pages, 4 figures, accepted in ACS Nano

We model the stabilization of clusters and lattices of cuboidal particles with long-ranged magnetic dipolar and short-ranged surface interactions. Two realistic systems were considered: one with magnetization orientated in the [001] crystallographic direction, and the other with magnetization along the [111] direction. We have studied magnetic nanocubes clusters first in the limit of $T=0$~K intending to elucidate the structural genesis of low energy configurations and then analyzed finite-temperature behavior of the same systems in simulations. Our results demonstrate that dipolar coupling can stabilize nanoparticle assemblies with cubic, planar, and linear arrangements seen previously in experiments. While attractive surface energy supports the formation of super-cubes, the repulsion results in the elongated structures in the form of rods and chains. We observe the stabilization of the ferromagnetic planar arrangements of the cubes standing on their corners and in contact over edges. We illustrate that minimal energy structures depend only on the size of the assembly and balance of surface repulsion and magnetic dipolar coupling. The presented results are scalable to different particle sizes and material parameters., Comment: 13 pages, 2 tables, 10 figures

We present a theoretical study of the influence of the molecular geometry of the cation on the response of ionic liquid (IL) to confinement and mechanical strain. The so-called {\it tailed} model includes a large spherical anion and asymmetric cation consisting of a charged head and neutral tail. Despite its simplicity, this model recovers a wide range of structures seen in IL: simple cubic lattice for the small tails, liquid-like state for symmetric cation-tail dimers, and molecular layer structure for dimers with large tails. A mutual feature of all investigated model ILs is a formation of the fixed (stable) layer of cations along solid plates. We observe single anionic layer for small gap widths, double anionic layer for intermediate, and tail--to--tail layer formation for wide gaps. The normal force evolution with the gap size can be related to the layer formed inside the gap. The low hysteretic losses during the linear cyclic motion suggest the presence of strong slip inside the gap. In our model specific coefficient of friction is low and friction force decreases with the tail size., Comment: 12 figures

Two-dimensional (2D) materials are envisaged as ultra-thin solid lubricants for nano-mechanical systems. So far, their frictional properties at the nanoscale have been studied by standard friction force microscopy. However, lateral manipulation of nanoparticles is a more suitable method to study the dependence of friction on the crystallography of two contacting surfaces. Still, such experiments are lacking. In this study, we combine atomic force microscopy (AFM) based lateral manipulation and molecular dynamics simulations in order to investigate the movements of organic needle-like nanocrystallites grown by van der Waals epitaxy on graphene and hexagonal boron nitride. We observe that nanoneedle fragments -- when pushed by an AFM tip -- do not move along the original pushing directions. Instead, they slide on the 2D materials preferentially along the needles' growth directions, which act as invisible rails along commensurate directions. Further, when the nanocrystallites were rotated by applying a torque with the AFM tip across the preferential sliding directions, we find an increase of the torsional signal of the AFM cantilever. We demonstrate in conjunction with simulations that both, the significant friction anisotropy and preferential sliding directions are determined by the complex epitaxial relation and arise from the commensurate and incommensurate states between the organic nanocrystallites and the 2D materials., Comment: 11 pages, 10 figures

We present a molecular dynamics study of the effects of confinement on the lubrication and flow properties of ionic liquids. We use a coarse-grained salt model description of ionic liquid as a lubricant confined between finite solid plates and subjected to two dynamic regimes: shear and cyclic loading. The impact of confinement on the ion arrangement and mechanical response of the system has been studied in detail and compared to static and bulk properties. The results have revealed that the wall slip has a profound influence on the force built--up as a response to mechanical deformation and that at the same time in the dynamic regime interaction with the walls represents a principal driving force governing the behavior of ionic liquid in the gap. We also observe a transition from a dense liquid to an ordered and potentially solidified state of the ionic liquid taking place under variable normal loads and under shear., Comment: 12 pages, 14 figures. arXiv admin note: text overlap with arXiv:1612.08450

We report an interesting case where magnetic phenomena can transcend mesoscopic scales. Our system consists of tubes created by assembly of dipolar spheres. The cylindrical topology results in the breakup of degeneracy observed in the planar square and triangular packings. As far as the ground state is concerned, tubes switch from circular to axial magnetization with increasing tube length. All magnetostatic properties found in magnetic nanotubes, in which the dipolar interaction is comparable or dominate over the exchange interaction, are reproduced by the dipolar tubes including an intermediary helically magnetized state. Besides, we discuss antiferromagnetic phases and an interesting intermediary vortex state resulting from the square arrangement of the dipolar spheres.

In the current work we present a new modelling approach for simulating meso-scopic phenomena related to lubrication of the piston ring-cylinder liner contact. Our geometry allows a variable confinement gap and a varying amount of lubricant in the gap, while avoiding the squeeze-out of the lubricant into vacuum. We have implemented a coarse grain molecular dynamics description of an ionic liquid as a lubricant which can expand into lateral reservoirs. The results have revealed two regimes of lubrication, an elasto-hydrodynamic one under low loads and one with low, velocity-independent specific friction, under high loads. The observed steep rise of normal forces at small plate-to-plate distances is an interesting behaviour that could potentially be exploited for preventing solid-solid contact and wear.

Random networks of single-walled carbon nanotubes (CNTs) usually contain both metallic (m-CNTs) and semiconducting (s-CNTs) nanotubes with an approximate ratio of 1:2, which leads to a trade-off between on-conductance and on/off ratio. We demonstrate how the design problem can be solved with a realistic numerical approach. We determine CNT density, length, and channel dimensions for which CNT thin-film transistors (TFTs) simultaneously attain on-conductance higher than $1~{\rm \mu S}$ and on/off ratio higher than $10^4$. Fact that asymmetric systems have more pronounced finite-size scaling behavior than symmetric, enables us additional design freedom. A realisation probability of desired characteristics higher than 99\% is obtained only with channel aspect length to width ratios $L_{\rm CH} / W_{\rm CH} < 1.2$ and normalized channel size $L_{\rm CH}W_{\rm CH} / l^2_{\rm CNT} > 250$ for a range of CNT lengths $l_{\rm CNT} = 4-20~{\rm \mu m}$.

The self-assembly in two dimensions of spherical magnets in strong magnetic field is addressed theoretically. %% It is shown that the attraction and assembly of parallel magnetic chains is the result of a delicate interplay of dipole-dipole interactions and short ranged excluded volume correlations. %% Minimal energy structures are obtained by numerical optimization procedure as well as analytical considerations. For a small number of constitutive magnets $N_{\rm tot}\leq26$, a straight chain is found to be stable. In the regime of larger $N_{\rm tot}\geq27$, the magnets form \textit{two touching} chains with equally long tails at both ends. We succeed to identify the transition from \textit{two} to \textit{three} touching chains at $N_{\rm tot}=129$.

In this paper, we are exploring strategies for the reduction of the congestion in the complex networks. The nodes without buffers are considered, so, if the congestion occurs, the information packets will be dropped. The focus is on the efficient routing. The routing strategies are compared using two generic models, i.e., Barab\`asi-Albert scale-free network and scale-free network on lattice, and the academic router networks of the Netherlands and France. We propose a dynamic deflection routing algorithm which automatically extends path of the packet before it arrives at congested node. The simulation results indicate that the dynamic routing strategy can further reduce number of dropped packets in a combination with the efficient path routing proposed by Yan et al. [Phys. Rev. E 73, 046108 (2006)].

In a Monte Carlo study the conductivity of two-dimensional random stick systems is investigated from the percolation threshold up to ten times the percolation threshold density. We propose a model explicitly depending on the stick density and junction-to-stick conductance ratio. The model describes the transition from the conductivity determined by the structure of a percolating cluster to the conductivity of the dense random stick networks. The model is motivated by the observed densities of the sticks and contacts involved in the current flow. The finite-size scaling effects are also included in the description. The derived model for conductivity should be broadly applicable to the random networks of the rodlike particles., Comment: 6 pages, 6 figures

We investigate finite size scaling in percolating widthless stick systems with variable aspect ratios in an extensive Monte Carlo simulation study. A generalized scaling function is introduced to describe the scaling behavior of the percolation distribution moments and probability at the percolation threshold. We show that the prefactors in the generalized scaling function depend on the system aspect ratio and exhibit features that are generic to whole class of the percolating systems. In particular, we demonstrate existence of characteristic aspect ratio for which percolation probability at the threshold is scale invariant and definite parity of the prefactors in generalized scaling function for the first two percolation probability moments., Comment: 6 pages, 5 figures