Molecular dynamics simulation study of the diamond D5 substructures

• Authors: Anahita Kyani , Mircea Diudea
• Languages of publication: EN

Abstracts

EN

Diamond D5 is the name proposed by Diudea for hyper-diamonds having their rings mostly pentagonal. Within D5, in crystallographic terms: the mtn structure, known in clathrates of type II, several substructures can be defined. In the present work, the structural stability of such intermediates/fragments appearing in the construction/destruction of D5 net was investigated using molecular dynamics simulation. Calculations were performed using an empirical many-body potential energy function for hydrocarbons. It has been found that, at normal temperature, the hexagonal hyper-rings are more stable while at higher temperature, the pentagonal ones are relatively more resistant against heat treatment. [...]

Keywords

EN

Diamond D5 substructures; Molecular dynamics simulation; Empirical potential; AIREBO potential

• Publisher: De Gruyter Open
• Journal: Open Chemistry
• Year: 2012
• Volume: 10
• Issue: 4
• Pages: 1028-1033

Dates

published

1 - 8 - 2012

online

29 - 5 - 2012

Contributors

author

Anahita Kyani

• Institute of Biochemistry and Biophysics, University of Tehran, P.O. Box 13145-1384, Tehran, Iran

author

Mircea Diudea

• Faculty of Chemistry and Chemical Engineering, “Babes-Bolyai” University, 400028, Cluj, Romania

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Identifiers

DOI

10.2478/s11532-012-0013-6