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Number of results
Journal
2012 | 10 | 4 | 1028-1033
Article title

Molecular dynamics simulation study of the diamond D5 substructures

Content
Title variants
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. [...]
Publisher

Journal
Year
Volume
10
Issue
4
Pages
1028-1033
Physical description
Dates
published
1 - 8 - 2012
online
29 - 5 - 2012
Contributors
author
  • Institute of Biochemistry and Biophysics, University of Tehran, P.O. Box 13145-1384, Tehran, Iran
author
  • Faculty of Chemistry and Chemical Engineering, “Babes-Bolyai” University, 400028, Cluj, Romania, diudea@gmail.com
References
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Document Type
Publication order reference
Identifiers
YADDA identifier
bwmeta1.element.-psjd-doi-10_2478_s11532-012-0013-6
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