Related papers: Anisotropic Compression in Dimer C60 Fullerene Sol…
Cyanation C60 to C60(CN)18 and aziridination from C60 to C60(NH)9 have been studied by unrestricted broken spin symmetry Hartree-Fock approach implemented in semiempirical codes based on AM1 technique. The calculations were focused on…
This article is a continuation of our previous studies of the frictional anisotropy of metal nanoparticles on the surface of a graphene substrate for other temperature conditions. The friction force acting on palladium nanoparticles on a…
We explore the possibility to trap polynitrogen clusters inside C60 fullerene cage, opening a new direction of developing nitrogen-rich high energy materials. We found that a maximum of 13 nitrogen atoms can be encapsulated in a C60 cage.…
The models of endofullerenes C60 and C82 with silver atom or diatomic silver are calculated with ab initio SCF Hartree-Fock methods including the full geometry optimization. Ag@C60 is a bound system with positive binding energy while…
A pseudopotential of $C_{60}^-$ has been constructed from ab-initio quantum-mechanical calculations. Since the obtained pseudopotential can be easily fitted by rather simple analytical approximation it can be effectively used both in…
It has been shown that the relative stabilities of various superfluid states of 3He can be influenced by anisotropy in a silica aerogel framework. We prepared a suite of aerogel samples compressed up to 30% for which we performed pulsed NMR…
Two-dimensional (2D) materials have garnered significant attention due to their unique properties and broad application potential. Building on the success of goldene, a monolayer lattice of gold atoms, we explore its proposed silver and…
The normal modes of a commensurate monolayer solid may be damped by mixing with elastic waves of the substrate. This was shown by B. Hall et al., Phys. Rev. B 32, 4932 (1985), for perpendicular adsorbate vibrations in the presence of an…
C60 fullerides are uniquely flexible molecular materials that exhibit a rich variety of behavior, including superconductivity and magnetism in bulk compounds, novel electronic and orientational phases in thin films, and quantum transport in…
We have studied the shock-induced phase transition from fullerite to a dense amorphous carbon phase by tight-binding molecular dynamics. For increasing hydrostatic pressures P, the C60-cages are found to polymerise at P<10 GPa, to break at…
Recently fabricated two dimensional (2D) phosphorene crystal structures have demonstrated great potential in applications of electronics. Mechanical strain was demonstrated to be able to significantly modify the electronic properties of…
Using rigorous constitutive linearization of second variation introduced in [6] we study weak stability of homogeneous deformation of the axially compressed circular cylindrical shell, regarded as a 3-dimensional hyperelastic body. We show…
A systematic ab initio search for low enthalpy phases of disilane (Si_2H_6) at high pressures was performed based on the minima hopping method. We found a novel metallic phase of disilane with Cmcm symmetry, which is enthalpically more…
We compare the structural and mechanical properties of static packings composed of frictionless convex (ellipses) and concave (rigid dimers) particles in two dimensions. We employ numerical simulations to generate static packings and…
The fundamental measure approach to classical density functional theory has been shown to be a powerful tool to predict various thermodynamic properties of hard-sphere systems. We employ this approach to determine not only one-particle…
We report temperature dependencies of material properties such as dielectric anisotropy, birefringence, splay (K11), twist (K22), and bend (K33) elastic constants of the uniaxial nematic (N) phase formed by flexible dimers of DTC5C9 and…
The performance of a Cosserat/micropolar solid as a numerical vehicle to represent dispersive media is explored. The study is conducted using the finite element method with emphasis on Hermiticity, positive definiteness, principle of…
The current paper is aimed at the determination of barriers that govern the covalent coupling between two fullerenes C60 (C60 dimer), C60 and single-walled carbon nanotube ([C60-(4,4)] carbon nanobud), and C60 and graphene ([C60-(5,5)] and…
We have investigated the electronic properties of a C_60 molecule in between carbon nanotube leads. This problem has been tackled within a quantum chemical treatment utilizing a density functional theory-based LCAO approach combined with…
Optical properties of fullerite C$_{60}$ single crystals saturated with hydrogen and nitrogen molecules were studied in the temperature range from 20 K to 230 K using the spectral-luminescent method. Saturation was carried out under a…