Numerical simulation of Platonic hydrocarbons and fullerenes
نویسندگان
چکیده
منابع مشابه
Comparison of bond character in hydrocarbons and fullerenes.
We present a comparison of the bond polarizabilities for carbon-carbon bonds in hydrocarbons and fullerenes, using two different models for the fullerene Raman spectrum and the results of Raman measurements on ethane and ethylene. We find that the polarizabilities for single bonds in fullerenes and hydrocarbons compare well, while the double bonds in fullerenes have greater polarizability than ...
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In this paper, we show that first-principle calculations using a van der Waals density functional (vdW-DF) [M. Dion, H. Rydberg, E. Schroder, D. C. Langreth, and B. I. Lundqvist, Phys. Rev. Lett. 92, 246401 (2004)] permit the determination of molecular crystal structure within density functional theory (DFT). We study the crystal structures of hexamine and the platonic hydrocarbons (cubane and ...
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In this contribution, we report on a study of the growth of fullerens and carbon nanotubes from small clusters. A key factor in molecular dynamics modeling is the choice of interatomic potential. Ab initio molecular dynamics requires extensive computer resources, so that is outside the scope of most complex systems. We have developed simpler molecular dynamics model of charges at bonds which ta...
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Microbiological degradation of perchloroethylene (PCE) under anaerobic conditions follows a series of chain reactions, in which, sequentially, trichloroethylene (TCE), cis-dichloroethylene (c-DCE), vinylchloride (VC) and ethene are generated. First-order degradation rate constants, partitioning coecients and mass exchange rates for PCE, TCE, c-DCE and VC were compiled from the literature. The ...
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ژورنال
عنوان ژورنال: Journal of Physics: Conference Series
سال: 2010
ISSN: 1742-6596
DOI: 10.1088/1742-6596/248/1/012011