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2012 | 10 | 4 | 1028-1033
Tytuł artykułu

Molecular dynamics simulation study of the diamond D5 substructures

Treść / Zawartość
Warianty tytułu
Języki publikacji
EN
Abstrakty
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. [...]
Wydawca

Czasopismo
Rocznik
Tom
10
Numer
4
Strony
1028-1033
Opis fizyczny
Daty
wydano
2012-08-01
online
2012-05-29
Twórcy
  • Institute of Biochemistry and Biophysics, University of Tehran, P.O. Box 13145-1384, Tehran, Iran
  • Faculty of Chemistry and Chemical Engineering, “Babes-Bolyai” University, 400028, Cluj, Romania, diudea@gmail.com
Bibliografia
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Typ dokumentu
Bibliografia
Identyfikatory
Identyfikator YADDA
bwmeta1.element.-psjd-doi-10_2478_s11532-012-0013-6
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