Search

The computations of the thermodynamic and information entropies of regioisomeric mono- and bisadducts of the C60 and C70 fullerenes with cyclopropane addends were performed with the density functional theory method. The regularities between the entropies and symmetry point groups of the molecules are discussed. For isomeric compounds, the calculated thermodynamic and information entropies vary in narrow ranges; the ranges for both entropies are narrower as compared with the ranges observed for these quantities of fullerenes themselves. The information entropy is recommended as a parameter for digital selecting the most and least symmetric structures. [ABSTRACT FROM AUTHOR]

The novel nanocluster carbon (NC) thin film material is studied for its various properties in this research work. The nanocluster carbon thin film and its different forms can be grown by varying deposition parameters using cathodic arc system. Nanocluster carbon is unique and exhibits mixed phased behavior with sp2 and sp3 carbon bonds. By considering its morphology, from smooth to clustering of various dimensions and fibrous in nature, it finds application in spacecraft, large area flexible microelectronics and many more. The carbon nanotubes are extensively studied and demonstrated for wide variety of applications. There are only few reports related to nanocluster carbon in vacuum nanoelectronics applications. The nanocluster thin films were grown by varying deposition process parameters, characterized for its various properties and checked for its feasibility in vacuum nano electronic applications. In this work, Raman analysis of the grown samples are analyzed using Near Field Optical Microscope (NSOM). For lesser amorphous phase leading to distinct G and D peaks and better clustering, the continuous cathodic arc system was used in the study. The focus of the research is to study the feasibility of nanocluster carbon in the vacuum nano electronic applications. [ABSTRACT FROM AUTHOR]

Although human peripheral nerves are able to regenerate after trauma, this spontaneous process may not be enough to achieve proper functional recovery. This work focuses on the development of porous electroconductive conduits with carbon nanoparticles and conduits coated with PLA (polylactic acid) hydrophobic layers. Those conduits are based on natural biopolymers and are considered suitable candidates for future implantation studies. The carbon nanoparticles represented by fullerene С60 and SWCNTs significantly reduce the degree of porosity of the synthesized materials and enhance their electroconductivity. An additional PLA surface layer reduces materials swelling. [ABSTRACT FROM AUTHOR]

Detonation of carbon-rich high explosives produces significant amounts of carbon soot. This soot consists of nanometer-size carbon particles (e.g., nanodiamonds), often aggregated into large fractal structures. The formation of carbon soot in detonation is typically referred to as carbon condensation or carbon clustering. Modeling the kinetics of carbon condensation has traditionally been done within the paradigm of the Smoluchowski coagulation with two standard approximations: (i) low volume fraction of soot-forming carbon in detonation products, and (ii) infinitely fast coalescence of carbon particles upon collision. In this paper, we consider the implications of lifting these two approximations on modeling of the kinetics of carbon condensation. The results of this work compare favorably to recent experimental observations. [ABSTRACT FROM AUTHOR]

There are several studies indicating the overall positive results of carbon nanoparticles applications in medicine. Fullerene nanoparticles gain an attention of the medical community as fast, effective and low-toxic drug delivery agent of chemical drugs. In this work, we analyzed 169 fullerene nanoparticles and developed several machine learning models to predict their activities against 1107 target proteins. We selected the best model that utilizes Extra Trees Regressor which is achieved R2 of 0.83 and Root-mean-square error of 293.54 on the test set. The model outperformed previously published models both on the train and test sets. [ABSTRACT FROM AUTHOR]

Hydrated fullerene (C60FWS) as an aqueous colloidal solution exhibits a wide range of biological activity at low concentrations. The purpose of this work was to study the effect of hydrated fullerene nanoparticles on the safety of Pacific oysters (Crassostrea Gigas) during hypothermic storage. Sensory characteristics, physicochemical and biochemical properties of the control group (CG) without addition and the experimental group (EG) with the addition of 10−8 M aqueous solution of C60FWS were used to assess the effect of hydrated fullerene nanoparticles on the preservation of oysters during storage at a temperature of 5 °C. The content of volatile nitrogen compounds as products of accumulation of protein degradation during autolytic and microbiological processes for CG and EG was 3.36 and 2.51 mg/10 mL of extract, respectively. This sensitive and objective indicator of negative changes in mollusk tissues during storage confirms the antioxidant properties of hydrated fullerene as an antioxidant protection tool for damage and destruction of biomolecules. This conclusion is confirmed by experimental data on changes in protein concentration in the tissues of mollusks in the adaptation processes of oysters during storage. So, on the 9th day of the experiment, the tissues of the animals of the experimental group contained 19% less protein in comparison with the control animals. Changes in physicochemical and biochemical parameters correlate with changes in the organoleptic characteristics of oysters. Preliminary storage of oysters in sea water with the addition of hydrated fullerene nanoparticles slows down the process of autolysis and allows it to be used as a tool to prevent changes in the quality of this food product, doubling the storage time of mollusks during transportation under anoxic and hypothermic conditions. [ABSTRACT FROM AUTHOR]

In the present work, the results of molecular dynamics simulation of the central scattering of nitrogen atoms by C60 fullerenes with different impact parameters is presented. Three temperatures are considered - 0 K, 200 K, and 300 K to analyze the temperature effect on the adsorption or scattering process. The interaction of fullerenes with nitrogen atoms and behavior of the whole system in the thermal equilibrium are studied. It is possible to estimate important characteristic times of transient processes. It is found that the temperature does not play a key role in the scattering process, and for all the considered temperatures similar dependencies are obtained. The energy of scattered nitrogen atoms is equal to 5 eV which leads to an adsorption of the most of nitrogen atoms by fullerene molecules. [ABSTRACT FROM AUTHOR]

The influence of fullerenes on the thermoelectric properties of PbTe has been studied. Samples of lead telluride were obtained using a standard two-stage technology, which includes the synthesis of the compound in evacuated quartz ampoules and subsequent hot pressing. Fullerenes were introduced before the hot pressing stage. The samples were placed in toluene with fullerenes dissolved in it. The introduction of fullerenes into PbTe does not affect the concentration of charge carriers, but decreases their mobility. This causes a decrease in electrical conductivity, the thermo-emf does not change. Thermal conductivity also remains almost unchanged. As a result, the introduction of fullerenes into lead telluride leads to a significant decrease in the thermoelectric figure of merit. [ABSTRACT FROM AUTHOR]

The creation of highly effective environmentally friendly means with a complex positive effect on plants remains an urgent task of modern science. In interdisciplinary studies, it was elaborated the new forms of preparations based on carbon (water-soluble polyhydroxylated, carboxylated and amino acid derivatives of fullerene C60) and silica-sols (1-20 wt.% of tetraethoxysilane - TEOS) nanostructures with the addition of macro-, microelements, and other physiologically active compounds. Effect of these preparations on plant production process under favorable controlled conditions and when modeling oxidative stress caused by UV-B irradiation, deficiency of soil moisture, pesticides, phytopathogens, as well as in natural conditions of Leningrad region was investigated. In researches, the original one-step method was used for the synthesis of fullerene C60 derivatives: fullerenol, tris-malonate fullerene, fullerene with L-amino acids (threonine, hydroxyproline, arginine, methionine, etc.), sol-gel synthesis of TEOS-derived compositions and a new procedure for treating the seeds with them. The methods for growing plants and diagnosing their physiological state according to the optical characteristics of the leaves, standard and generally accepted chemical, biological methods for assessing processes in the soil (soil substitute) - plants system were also applied. The main mechanisms of the positive effect of the created nanocompositions on plants are revealed and the prospects of their application in crop production are shown. [ABSTRACT FROM AUTHOR]

The document is a preface to the International Conference on Advancement in Design, Development, Engineering, Processing, and Characterization - 2021 (ADDEPC 2021). The conference aimed to bring together engineers from various disciplines to explore advances in engineering and technology. Due to the impact of the Coronavirus pandemic, the conference was held online and was successful in facilitating a dynamic exchange of ideas. The document also mentions the research areas covered in the conference, including biomaterials, additive manufacturing, optoelectronic materials, and more. The organizers express gratitude to the participants and coordinators for their contributions and adaptability during the challenging circumstances. [Extracted from the article]

Hydrodynamic journal bearings have been widely used in heavy industry machinery to support rotating shafts due to their superior durability, low maintenance cost, and excellent load capacity. Inorganic fullerene-like tungsten disulfide nanoparticles (IF-WS2 NPs) are the most studied additive for lubrication purpose due to their excellent mechanical characteristics. In this work, a numerical simulation approach with discrete phase modeling of suspended nanoparticles was used to evaluate the load carrying capacity of journal bearings in heavy industry where the normal loads are very high relative to the bearing footprint. For accurate simulation, nanofluid viscosity was calculated using available empirical models, considering the aggregation effect of NPs. To characterize the aggregations of nanoparticles, scanning electron microscopy (SEM) imaging of the nanofluid samples were employed. The simulated pressure distribution was then used to calculate the load capacity of the bearing. The results show about 20% improvement of load capacity at 5% weight fraction of IF-WS2 nanofluid. [ABSTRACT FROM AUTHOR]

It is well known that at the present time two basic aspects of a material's nano-objects sensitization should be considered. The first aspect relates to the change of the material's basic physical-chemical properties when the concentration of the nanoobjects in the material's body is varied. The second aspect is in regard to the modification of surface properties on the content of the nanoobjects in the material's body. In the current paper the correlation between the concentration of the nanoobjects and wetting phenomena of the material's surface is considered. Different experimental instruments and supporting models are presented with good coincidence. [ABSTRACT FROM AUTHOR]

The precessional motion of a fullerene molecule during deformation of a section of a fullerite crystal was studied. The dynamic characteristics of the C60 fullerene molecule inside the crystal fragment were determined using the apparatus of classical mechanics using the model of atom-atomic interactions, the dynamic Euler equations, and the equation of the dynamics of translational motion. For numerical implementation, the Runge-Kutta method of the fourth order of accuracy is used. As a result of the performed numerical experiments, the effect of the rotation frequency of the fullerene molecule and the direction of deformation of the fullerite fragment on the ability of the C60 molecule to withstand the external forces was studied. [ABSTRACT FROM AUTHOR]

Fullerene dispersion in a polymer matrix alters the values of band gap energy and Urbach energy of the nanocomposite. In the presented work, the influence of fullerene dispersion and polymer-fullerene interactions on the band gap energy and Urbach energy of poly (methyl methacrylate)-fullerene C60 nanocomposite has been studied by means of UV-Vis absorption spectroscopy. Pure and different doped films of gradually increasing concentrations were fabricated using solvent casting technique. Optical properties of these films were obtained from the UV-VIS absorption spectra, at normal incidence, over190-1100 nm spectral range. The optical absorption edge was described using the Tauc model. Band gap energy of the thin films was found using Tauc plot. The width of the band tails, known as Urbach tails, were evaluated to quantify the structural disorder. Optical characterization showed that average absorption and band gap energy decreased, while Urbach energy increased with the addition of fullerene C60. [ABSTRACT FROM AUTHOR]

Molecular adsorption of hydrogen in lithium decorated smallest fullerene (C20Li2) has been carried out within the framework of density functional theory (DFT) at B3LYP/6311+G(d,p) level. Hydrogen molecules were added sequentially till maximum number of hydrogen molecules could be accommodate by the C20Li2. The kinetic stabilities of the hydrogenated clusters were confirmed through global reactivity descriptors and electronic band gaps. It was observed that the C20Li2 clusters could hold maximum up to eight hydrogen molecule with average adsorption energy in the range 0.11 - 0.06 eV/H2 resulting in gravimetric density of 5.98 wt% which was in accordance with the target set by US Department of Energy (US-DOE) for optimal hydrogen adsorption. The average adsorption energy value and the distance between Li atom and hydrogen molecules indicated the process to be physisorption type. Topological analysis using Bader's quantum theory of atoms in molecules (QTAIM) concluded that the interaction between H2 and Li atom to be closed shell type with ρ < 0.20 a.u with positive ∇2ρ corresponding to ionic or van der Walls bonds. [ABSTRACT FROM AUTHOR]

Density functional theory methodology has been used to study the adsorption of hydrogen molecule on transition metal doped fullerenes, namely, C19Fe and C19Co. The calculated hydrogen adsorption energy of the host fullerenes, C19Fe and C19Co comes well within the required range of average hydrogen adsorption energy. In addition to this, changes in the structural properties of the hosts also take place due to hydrogen adsorption. Finally, we have investigated the change in the electronic properties of the host fullerenes as a result of hydrogen adsorption on them and found that adsorption of hydrogen tunes the hosts' energy gap. Hence, these systems may also be used in the nanoelectronic application, where energy gap tuning is used. [ABSTRACT FROM AUTHOR]

Extensive Molecular Dynamics (MD) Simulations have been performed on a system of a single C60 fullerene immersed in coarse-grained (CG) water. The computationally simple CG water model can capture the anomalies of bulk water and the objective of the present investigation is to demonstrate the applicability of this model to capture the solvation behavior of fullerenes, in particular hydrophobicity induced dewetting. Here, we compare the local solvation structure of C60 in terms of radial distribution functions (RDFs) and instantaneous number of water molecules surrounding a C60 molecule at varying temperatures and densities. Interestingly, at lower solvent densities, depletion of water molecules from the C60 surface is observed due to hydrophobic nature of the fullerene molecule. We also report water-water correlation in terms of water-water RDFs. [ABSTRACT FROM AUTHOR]

Computational study performed on pure C32 and endohedral Ti@C32 fullerenes based on the six conventional isomers built up of pentagons and hexagons. The equilibrium geometries, electronic structure, molecular volumes and encapsulation energies have been calculated. The calculations showed that the structure with D3 symmetry is of highest stability. In spite of the small size of C32 cages, our calculations expecting that Titanium atom can be stably encapsulated in all the isomers. The geometry optimization performed using molecular mechanics followed by AM1 and PM3 semiempirical methods to save computation time. While electronic structure performed using density functional theory (DFT) at B3LYP/6-31+G* level over the six isomers for the first time. We calculated the HOMO-LUMO energy gaps of pure and endohedral fullerenes at the same level of theory to notice the effect of the encapsulation on the electronic structure of these carbon cages. On the basis of encapsulation energy and energy gaps the stabilities have been investigated and discussed. [ABSTRACT FROM AUTHOR]

The work is devoted to the study of the effect of rotation of a stationary fullerene molecule on interaction with a moving atom. To determine the precession characteristics of the C60 fullerene molecule, the pairwise interaction model of nonpolar Lennard-Jones molecules was used. The influence of the precession motion of a rotating fullerene molecule on the deviation from the initial position is investigated. [ABSTRACT FROM AUTHOR]

A theoretical description of the temperature of a fullerite molecular crystal based on C60 ions is given in the framework of a mathematical model in which the Euler equations for projections of angular velocities and rotation angles are used to describe the rotation of molecules, and translational displacements are determined by the Hamilton equations of motion for the centers of mass of fullerenes. Vibrations of carbon atoms are determined in the REBO force field, and translational displacements by the potential LJ. The performed calculations show that rotations are realized in the form of angular vibrations with subsequent reorientation of the rotational axes. The calculations showed that it is possible to achieve an uneven distribution of energy among groups of motions, which makes it possible to accumulate energy on rotational degrees of freedom. [ABSTRACT FROM AUTHOR]

Raman spectroscopy is a powerful method that furnishes detailed information on various carbon allotropic forms, via a set of vibrational lines, the so-called Raman “fingerprints”. Depending on the rolling up of a graphene (2D carbon network system), it obtains a single-walled carbon nanotube (SWCNT, 1D network system) or a C60 (0D) fullerene molecule, whose Raman spectra vary noticeably, enabling one to differentiate between these types of carbon materials. SWCNTs can be filled with fullerene molecules, forming the so-called peapods, whose properties are attractive in terms of a possible superconductivity by alkaline metal doping. In this case, the Raman spectra contain the “signatures” of both SWCNTs and fullerenes, ensuring information on the type of encapsulating fullerene molecules, as well as on the diameter distribution of SWCNTs, receiving fullerenes. In this respect, the present work aims the Raman spectroscopy characterization of a sample of C60@SWCNTs peapods, prepared via a multistep method, in order to confirm the presence of fullerene molecules (C60) inside the tubes, as well as to show the convenience of Raman spectroscopy for the non-destructive and rapid analysis of such combined-dimensionality systems. The Raman responses of SWCNTs were distinguished from those of fullerene molecules. Furthermore, the Raman spectra of peapods, excited by a 325-nm laser beam, reveal the formation of bonds between the fullerene molecules in the nanotubes, presumably due to the laser heating (photopolymerization processes). [ABSTRACT FROM AUTHOR]

We have synthesized two-dimensional carbon nanoparticles by oxidative unfolding of C60 fullerene and demonstrated that the selective sensitivity of this material to the presence of Cu2+ and Pb2+, resulting in variations of the fluorescence intensity and optical absorbance, is related to nanoparticle aggregation processes. This mechanism occurs through coordination of the metal ions and, above a certain ion concentration, leads to precipitation of the carbon material that reduces the metal content in solution. The effect has been characterized by optical measurements while Atomic Absorption Spectroscopy have been carried out for a precise assessment of the real ion concentration in solution. [ABSTRACT FROM AUTHOR]

Density functional theory methodology has been used to study the effect of noble gas atoms (Ng=He, Ne, Ar) on B12N12 fullerene cage by their encapsulation in it. The distortion energy, boundary-crossing barrier and UV-visible absorption spectra of He@B12N12, Ne@B12N12 and Ar@B12N12 have been investigated. We have found that the distortion energy and boundary-crossing barrier is minimum in case of He incorporation inside B12N12 and highest for Ar atom, which means trapping He atom would be much easier as compared to Ne and Ar atom in B12N12 fullerene. In addition, the UV-visible absorption spectra show that these fullerenes can be used in UV light protection devices, since their highest absorption takes place at the UV region of the electromagnetic spectra. [ABSTRACT FROM AUTHOR]

In the present work, we describe the fabrication of fullerene (C70) based small molecule organic solar cell (OSC) devices with and without metallic gold nanoparticles (AuNPs) using thermal vapor deposition technique. AuNPs are prepared using seed-mediated method and incorporated in the anode buffer poly-(3,4-ethylenedioxythiophene):poly(styrenesulfonate) (PEDOT:PSS) layer of OSC device with electron donor-acceptor pairing of 4,4′-Cyclohexylidenebis[N,N-bis(4-methylphenyl)benzenamine] (TAPC)/C70 active bilayer. Current – voltage characteristics of both plasmonic device (with AuNPs) and reference device (without AuNPs) is analyzed to examine plasmonic effects of metallic AuNPs. We report the significant enhancement in power conversion efficiency (PCE) of plasmonic device as compared to reference device. The enhancement in PCE of OSC with structure FTO/PEDOT:PSS/TAPC/C70/Al is originated by surface plasmon and enhanced scattering effects of AuNPs. [ABSTRACT FROM AUTHOR]

Oblique ion beam induced modifications in polymeric materials can be treated as an indispensable tool for fabrication of advanced functional materials having wide range of technological applications. In this context, we have examined the influence of 100 keV argon ion irradiation on optical and structural properties of Polycarbonate (PC) polymer at various oblique incidences of 30°, 40° and 50°. UV-visible analysis reveals that optical absorption edge shifted towards the visible region of the spectrum with decrease in angle of incidence which indicate towards the decrease in optical energy gap. A significant increase in Urbach energy (disorder content) from 0.09 eV to 0.795 eV has been observed. Interestingly, with decrease in angle of incidence optical energy gap decreases from 3.06 eV (virgin) to 2.45 eV at lowest angle of 30°. Moreover, FTIR transmission spectra shows drastic alterations in transmittance which are associated with structural modifications as a result of oblique ion irradiation. Further, the size of carbon clusters is found to be enhanced with decrease in angle of incidence. The observed optical changes have been further correlated with the structural modifications in the polymeric matrix as a result of oblique ion irradiation. [ABSTRACT FROM AUTHOR]

New ways in the field of extinguishing by solid extinguishing is aerosol fire fighting originally developed in the 1970s by the Russian space research agency called „SOJUZ“. More significant development in the aerosol fire extinguishers usage occurred in Europe in the 1990s. Carbon as basic element of organic compounds with two allotropic modifications can be found in various modifications like diamond and graphite. Fullerenes as the third modification was discovered in 1985. Detailed analytical researches have found that the most basic and probably known form of graphite is its monolayer known as graphene which has only miraculous properties and is the starting point for other nanocarbon materials. The first part of this paper introduces the the general principle of aerosol fire fighting. Following experimental part follows the pronounced assumptions and findings of selected carbon nanoscale materials that have certain retardation capabilities or they can even significantly participace in the fire suppression effect. [ABSTRACT FROM AUTHOR]

A method of thermal reduction of graphene oxide has been developed. Samples of paper-like graphene oxide film produced by the standard Hummers method were experienced by thermal processing at various temperatures which resulted in a partial reduction of graphene oxide which accompanied with an enhancement of the conductivity of this material. The most pronounced jump in the conductivity occurs at the annealing temperature of about 170°C, when the conductivity of the samples increased by 5 orders of magnitude comparing to the initial samples. The samples of partially reduced graphene oxide obtained were used for reinforcement of a steel surface. The reinforcement procedure was described in detail in the preceding work [1], where fullerene C60 and nanocarbon soot formed as a result of electrical arc sputtering followed by the extraction of fullerenes were used as a reinforcing coating. A film of partially reduced graphene oxide is applied on a steel surface after which the surface is experienced by laser. The dependences of the reinforcement degree on the degree of the graphene oxide reduction and the laser intensity are measured. The results of measurements indicate a notable (up to 400 %) enhancement of the microhardness of the surface processed so that the depth of the reinforcement layer accounts tens micrometers. [ABSTRACT FROM AUTHOR]

In this work, we compare the planar and bulk heterojunction (BHJ) perovskite thin films for their morphologies, photovoltaic properties, and recombination dynamics. The BHJ perovskite thin films were prepared with the addition of fullerene derivative [6, 6]-Phenyl-C60 butyric acid methyl ester (PC60BM). The addition of PC60BM in perovskite provides a pinhole free film with high absorption coefficient and better charge transfer. The solar cells fabricated with BHJ perovskite exhibits power conversion efficiency (PCE) of 13.5%, with remarkably increased short-circuit current density (JSC) of 20.1 mAcm-2 and reduced recombination rate. [ABSTRACT FROM AUTHOR]

Density functional theory methodology have been used to study the optical properties of fullerene C28 with the application of average electric field. The static dielectric constant of C28 is recorded a low value of 1.4. It is observed that the fullerene shows a wide range of absorption in the UV region of the electromagnetic spectrum. The presence of the optical gap in the system as can be observed from the imaginary part of the dielectric function. The observation of small reflectivity suggests its possible uses in hybrid solar cell applications. In addition, due to strong absorption taking place in the UV region, the system could be used in the UV light protection devices. [ABSTRACT FROM AUTHOR]

To investigate the diode characteristics of organic solar cell based on the planar heterojunction of 4,4′- cyclohexylidenebis[N,N-bis(4-methylphenyl)benzenamine] (TAPC) and fullerene (C70), we report the use of silanized fluorine-doped tin oxide (FTO) anode with N1-(3-trimethoxysilylpropyl)diethyltriamine (DETA) forming monolayer. The use of silanized FTO results in the decrease of saturation current density and diode ideality factor of the device. Such silanized FTO anode is found to enhance the material quality and improve the device properties. [ABSTRACT FROM AUTHOR]

Super Atom Molecular Orbitals (SAMOs) are electronic excited states found in fullerenes in which an electron is excited to one or, more generally, several virtual orbitals with hydrogen like character. The photoexcitation mechanism of the SAMO states strongly depends on the symmetry of the fullerene. For instance the SAMOs of the spherical C60 fullerene are not optically active while breaking the symmetry by adding a dopant can make the SAMO states optically active. In this proceeding we investigate the optical activity of the SAMO states in several conformers of the Li@C60+ fullerene and we show that the position of the lithium atom inside the fullerene cage strongly affects the computed oscillator strengths and transition dipole moments of the SAMO states. [ABSTRACT FROM AUTHOR]

Multiconfigurational second order perturbation theory was employed in order to describe the ground and excited states of negatively charged fullerenes C60 and fullerene dimers C120. The calculations were performed for all possible spin states. The obtained results can be used to understand the electronic structure of fullerides. [ABSTRACT FROM AUTHOR]

Two terminal Organic memories in passive matrix array form with device structure, Al/Nylon/ (Nylon+C60)/Nylon/ Al are fabricated. The current-voltage measurements showed hysteresis and the devices are thoroughly characterized for write-read-erase-read cycles. The control over the dispersion concentration, capacity of fullerene to readily accept electrons and the constant diameter of fullerene made possible uniform device fabrication with reproducible results. Scanning electron micrographs indicated that the device thickness remained uniform in the range of 19 micrometers. [ABSTRACT FROM AUTHOR]

Insoluble fullerene-diamine adduct thin-films consisting of C60 and 1,2-diaminoethane were easily fabricated on an electrode by an alternate immersion process. Formation of the C60-diamine adduct films were confirmed using transmission absorption spectroscopy and atomic force microscopy. An inverted-type organic solar cells were fabricated by using the C60-diamine adduct film as the electron transport layer. The resultant photoelectric conversation performance of the solar cells suggested that photocurrent is generated via the photoexcitation of polythiophene. The result suggests that the present insoluble fullerene-diamine adduct films worked as buffer layer for organic thin-film solar cells. [ABSTRACT FROM AUTHOR]

Fullerenes have a dense manifold of excited states composed of valence excited states and Rydberg states. Among Rydberg states, one distinguishes Super Atom Molecular Orbitals (SAMO), excited states in which an electron is promoted to a diffuse nanometer size molecular orbital with a hydrogenic-like character. Unlike typical Rydberg states, the electronic density of the SAMO states is mainly localized inside and in the close vicinity of the fullerene cage. In this proceeding, we propose a time-saving way to compute the electronic structure of the SAMO and Rydberg states of fullerenes at the TDDFT level by limiting the number of excitations allowed to build the excited states. We investigate the effect of limiting the number of excitations in C60 and compare it to the experimental binding energies. We also investigate the effect of the functional and basis set on the binding energies of the SAMO states. [ABSTRACT FROM AUTHOR]