Related papers: Stone-Wales Transformation Paths in Fullerene C60
Hydrogenation from C60 to C60H60 has been studied by unrestricted broken spin symmetry Hartree-Fock approach implemented in semiempirical codes based on AM1 technique. The calculations were focused on sequential addition of hydrogen…
Correctness of the model representing the fullerene shell C60 as a conducting sphere has been analyzed. The static and dynamical polarizabilities of the molecule C60 have been calculated on the basis of experimental data on the…
The dilatometric investigation in the temperature range of 2-28K shows that a first-order polyamorphous transition occurs in the orientational glasses based on C60 doped with H2, D2 and Xe. A polyamorphous transition was also detected in…
This article focuses on isomerizations of molecules, i.e. chemical reactions during which a molecule is transformed into another one with the same atoms in a different spatial configuration. We consider the special case in which the system…
Motivated by recent experiments, we theoretically analyze the flow past an obstacle of a one-dimensional "quantum fluid of light" which is resonantly driven, and exhibits bistability. The flow is found to abruptly change several times when…
Materials that transition between metal and insulator, the two main states that distinguish all solids, are fascinating because they underlie many mysteries at the frontier of solid state physics. In 1T-TaS$_{2}$, the metal-insulator…
The changes of dynamical behaviour of a single fullerene molecule inside an armchair carbon nanotube caused by the structural Peierls transition in the nanotube are considered. The structures of the smallest C20 and Fe@C20 fullerenes are…
It is shown that in crystal lattices with a basis the cooperative behavior of a certain type of atoms performing optical long-wavelength vibrations in a double-well potential of the field of the matrix lattice may lead to the formation of a…
We have investigated the weak antilocalization (WAL) in the pressurized Dirac semimetal $\alpha$-(BEDT-TTF)$_2$I$_3$ across a correlation-driven quantum phase transition to a charge-ordered insulating state and evaluated the phase coherence…
We consider the growth of a vicinal crystal surface in the presence of a step-edge barrier. For any value of the barrier strength, measured by the length l_es, nucleation of islands on terraces is always able to destroy asymptotically…
Twinning in crystalline materials plays an important role in many transformation and deformation processes, where underlying mechanisms can be strongly influenced by the structural, energetic and kinetic properties of associated twin…
The reformulation of the mode-coupling theory (MCT) of the liquid-glass transition which incorporates the element of metastability is applied to the hard-sphere system. It is shown that the glass transition in this system is not a sharp one…
Continuing the arguments in Paper I (arXiv: cond-mat/0405487), we model the temperature dependence of interstitial defects in a surface-free face-centered-cubic (fcc) elemental crystal and obtain the free energy and correlation behavior…
In this paper, motivated by the experimental evidence of rapidly rotating $C_{60}$ molecules in fullerite, we study the low-energy electronic states of rotating fullerene within a continuum model. In this model, the low-energy spectrum is…
The results of differential-thermal analysis of various samples as well as dielectric measurements of solid solutions $TlIn_{1-x}Fe_x^{56,57}S_2$ are presented. It has been established that phase transitions become blurred and shift to low…
Employing Molecular Dynamics simulations of a chemically realistic model of 1,4-polybutadiene between graphite walls we show that the mass exchange between layers close to the walls is a slow process already in the melt state. For the glass…
We study molecular properties of the high-temperature modification of fullerites. In the present work we calculate the intermolecular correlations and the mean square relative displacements in C60. The Girifalco intermolecular potential is…
We consider the rate of transition for a particle between two metastable states coupled to a thermal environment for various magnitudes of the coupling strength, using the recently proposed infrequent metadynamics approach (Tiwary and…
A semi-classical model describing the charge transfer collisions of $C_{60}$ fullerene with different slow ions has been developed to explain available experimental data. This data reveals multiple Breit-Wigner like peaks in the cross…
Resistivity of metals is commonly observed either to 'escalate' beyond the Ioffe-Regel limit (mean free path l equal to lattice constant a) or to 'saturate' at this point. It is argued that neither behavior is well-understood, and that…