Related papers: Structures and energetics of hydrocarbon molecules…
We present a method for reliably determining the lowest energy structure of an atomic cluster in an arbitrary model potential. The method is based on a genetic algorithm, which operates on a population of candidate structures to produce new…
The lowest energy configurations of Cn(n =< 55) clusters are obtained using the energy mini- mization technique with the conjugate gradient (CG) method where a modified Brenner potential is invoked to describe the carbon and hydrocarbon…
We present an efficient method to find minimum energy structures using energy estimates from accurate quantum Monte Carlo calculations. This method involves a stochastic process formed from the stochastic energy estimates from Monte Carlo…
We study the distribution of hydrogen and various hydride configurations in realistic models of a-Si:H for two different concentration generated via experimentally constrained molecular relaxation approach (ECMR) [1]. The microstructure…
We present results predicting experimentally measurable structural quantities from molecular dynamics studies of hydrogen. In doing this, we propose a paradigm shift for experimentalists -- that the predictions from such calculations should…
The nature and evolution of hydrocarbonaceous grains within interstellar and circumstellar media is still far from resolved, perhaps owing to the rather complex nature of their seemingly simple binary atomic compositions. This work explores…
We describe a mechanism that explains the formation of hydrocarbons and hydrocarbyls from hydrogenated graphene/graphite; hard C-C bonds are weakened and broken by the synergistic effect of chemisorbed hydrogen and high temperature…
This work aims at exploring the potential energy surfaces of C$_{24}$H$_n${n=0,6,12,18,24} up to 20-25\,eV using the genetic algorithm in combination with the density functional based tight binding (DFTB) potential. The structural diversity…
Density functional calculations of electronic structure, total energy, structural distortions, and magnetism for hydrogenated single-layer, bilayer, and multi-layer graphene are performed. It is found that hydrogen-induced magnetism can…
Parameters of the nonorthogonal tight-binding model for hydrocarbons are derived based on a criterion of the best agreement between the calculated and experimental values of bond lengths and binding energies for different molecules CnHm.…
Carbon nanomembranes (CNMs) are nanometer-thin disordered carbon materials that are suitable for a range of applications, from energy generation and storage, through to water filtration. The structure-property relationships of these…
The energy landscape of carbon is exceedingly complex, hosting diverse and important metastable phases, including diamond, fullerenes, nanotubes and graphene. Searching for structures, especially those with large unit cells, in this…
Context. The compositional properties of hydrogenated amorphous carbons are known to evolve in response to the local conditions. Aims. To present a model for low-temperature, amorphous hydrocarbon solids, based on the microphysical…
We performed a systematic search for low-energy structures of binary iron silicide over a wide range of compositions using the crystal structure prediction method based on adaptive genetic algorithm. 36 structures with formation energies…
We use the ``isoconfigurational ensemble'' [Phys. Rev. Lett. {\bf 93}, 135701 (2004)] to analyze both dynamical and structural properties in simulations of a glass forming molecular liquid. We show that spatially correlated clusters of low…
The energy levels of hydrogen and helium atoms in strong magnetic fields are calculated in this study. The current work contains estimates of the binding energies of the first few low-lying states of these systems that are improvements upon…
Carbon monoxide and nitrogen are among the potentially interesting high-energy density materials. However, in spite of the physical similarities of the molecules, they behave very differently at high pressures. Using density functional…
Most of hydrocarbons are either molecular structures or linear polymeric chains. Discovery of graphene and manufacturing of its monohydride -- graphane incite interest in search for three-dimensional hydrocarbon polymers. However up to now…
The behavior of nuclear matter is studied at low densities and temperatures using classical molecular dynamics with three different sets of potentials with different compressibility. Nuclear matter is found to arrange in crystalline…
Modern microscopy techniques are aimed at imaging an individual molecule at atomic resolution. Here we show that low-energy electrons with kinetic energies of 50-250 eV offer a possibility of overcome the problem of radiation damage, and…