Related papers: Stone-Wales Transformation Paths in Fullerene C60
Using a Becker-D\"oring type model including cluster incorporation, we study the possibility of conversion of stable crystals to metastable crystals in a solution by a periodic change of temperature. At low temperature, both stable and…
The mechanical behaviors of monolayer black phosphorene (MBP) are explored by molecular dynamics (MD) simulations using reactive force field. It is revealed that the temperature and strain rate have significant influence on mechanical…
We report classical and tight-binding molecular dynamics simulations of the C$_{60}$ fullerene and cubane molecular crystal in order to investigate intermolecular dynamics and polymerization processes. Our results show that, for 200 K and…
The thermal stability of the (C_20)_2 cluster dimer consisting of two C_20 fullerenes is examined using a tight-binding approach. Molecular dynamics simulations of the (C_20)_2 dimer at temperatures T = 2000 - 3500 K show that the finite…
The correlations of the free-energy landscape of mean-field spin glasses at different temperatures are investigated, concentrating on models with a first order freezing transition. Using a ``potential function'' we follow the metastable…
To explain recent experiment showing the role of odd fullerenes in formation of abundant fullerene isomers a reactive molecular dynamics (MD) study has been performed. Three types of bond rearrangement reactions are found by MD simulations…
When a crystalline solid such as iron is cooled across a structural transition, its final microstructure depends sensitively on the cooling rate. For instance, an adiabatic cooling across the transition results in an equilibrium `ferrite',…
A novel fulleride Sm6C60 has been synthesized using high temperature solid state reaction. The Rietveld refinement on high resolution synchrotron X-ray powder diffraction data shows that Sm6C60 is isostructural with body-centered cubic…
The metal-semiconductor transition of peanut-shaped fullerene (C$_{60}$) polymers is clarified by considering the electron-phonon coupling in the uneven structure of the polymers. We established a theory that accounts for the transition…
We present a joint theoretical and experimental study to investigate polymorphism in $\alpha$-sexithiophene (6T) crystals. By means of density-functional theory calculations, we clarify that the low-temperature phase is favorable over the…
Topological Stone-Wales defect in carbon nanotubes plays a central role in plastic deformation, chemical functionalization, and superstructure formation. Here, we systematically investigate the formation kinetics of such defects within…
Shapes and energies of icosahedral fullerenes are studied on an atomically detailed level. The numerical results based on the effective binary carbon-carbon potential are related to the theory of elasticity of crystalline membranes with…
Transformation of amorphous carbon clusters into fullerenes under high temperature is studied using molecular dynamics simulations at microsecond times. Based on the analysis of both structure and energy of the system, it is found that…
Grain boundary structural transitions can lead to significant changes in the properties and performance of materials. In multi-principal element alloys, understanding these transitions becomes complex due to phenomena such as local chemical…
Understanding the reactivity of carbon surfaces is crucial for the development of advanced functional materials. In this study, we systematically investigate the reactivity of graphene surfaces with the Stone-Wales (SW) defect using Density…
Low-temperature (below 60K) phase changes of free clusters containing 50, 137, and 229 methane molecules have been observed in isoenergetic Molecular Dynamics computations. Bulk solid methane exhibits structural phase transformation at 20.4…
The succession of suggested mechanisms of solid-state phase transitions - Second-order, Lambda, Martensitic, Displacive, Topological, Order-Disorder, Soft-mode, Incommensurate, Scaling and Quantum - are analyzed and explained why they…
Dynamical transitions of the Acetabularia whorl formation caused by outside calcium concentration is carefully analyzed using a chemical reaction diffusion model on a thin annulus. Restricting ourselves with Turing instabilities, we found…
In this letter we propose a model which explains ultrafast and efficient photoisomerization reactions as driven by transitions between quasistationary states of one dimensional (1D) double well potential of an excited electronic state. This…
We show that the adiabatic dynamics of a Bose-Einstein condensate (BEC) in a double well potential can be described in terms of a dark variable resulting from the combination of the population imbalance and the spatial atomic coherence…