Numerical simulation of the thermal fragmentation process in fullerene C 60
نویسندگان
چکیده
The processes of defect formation and annealing in fullerene C 60 at T = (4000-6000) K are studied by the molecular dynamics technique with a tight-binding potential. The cluster lifetime until fragmentation due to the loss of a C 2 dimer has been calculated as a function of temperature. The activation energy and the frequency factor in the Arrhenius equation for the fragmentation rate have been found to be E a = (9.2 ± 0.4) eV and A = (8 ± 1) · 10 19 s −1. It is shown that fragmentation can occur after the C 60 cluster loses its spherical shape. This fact must be taken into account in theoretical calculations of E a .
منابع مشابه
Laser Induced C60 Cage Opening Studied by Semiclassical Dynamics Simulation
Laser induced opening of the C(60) cage is studied by a semiclassical electron-radiation-ion dynamics technique. The simulation results indicate that the C(60) cage is abruptly opened immediately after laser excitation. The opening of the C(60) cage induces a quick increase in kinetic energy and a sharp decrease in electronic energy, suggesting that the breaking of the C(60) cage efficiently he...
متن کاملStability of silicon-doped C60 dimers.
A theoretical investigation on the structure, stability, and thermal behaviors of the smallest polymeric units, the dimers, formed from substitutionally Si-doped fullerenes is presented. A density functional based nonorthogonal tight-binding model has been employed for describing the interatomic interactions. The study focuses on those polymeric structures which involve Si-Si or Si-C interfulle...
متن کاملThree-dimensional numerical simulation of temperature and flow fields in a Czochralski growth of germanium
For a Czochralski growth of Ge crystal, thermal fields have been analysed numerically using the three-dimensional finite volume method (FLUENT package). The arrangement used in a real Czochralski crystal growth lab included a graphite crucible, heat shield, heating device, thermal insulation and chamber including two gas outlets. We have considered two cases for calculations, which are configur...
متن کاملAdsorption of Metronidazole drug on the surface of nano fullerene C60 doped with Si, B and Al: A DFT study
In this research, the quantum mechanics calculations were carried out to elucidate the adsorption behavior of metronidazole drug on the surface of pristine as well as doped C60 fullerene with Si, B and Al using density functional theory (DFT) at B3LYP/6-31G(d,p) level. After optimization of the structures, various parameters such as HOMO and LUMO energies, gap energy, adsorption ener...
متن کاملExperimental and Numerical Investigations on Al2O3–Tricosane Based Heat Pipe Thermal Energy Storage
The enhancement of operating life cycle of electronic devices necessitates the development of efficient cooling techniques. Therefore, in the present work the effects of employment of Phase Change Material, in the adiabatic section of heat pipe for electronic cooling applications were experimentally and numerically investigated. Tricosane (100 ml) is chosen as PCM in this study, where Al2O3 nan...
متن کامل