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BY-NC-ND 3.0 license Open Access Published by De Gruyter Open Access May 29, 2012

Molecular dynamics simulation study of the diamond D5 substructures

Anahita Kyani and Mircea Diudea
From the journal Open Chemistry

Abstract

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.

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Published Online: 2012-5-29
Published in Print: 2012-8-1

© 2012 Versita Warsaw

This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 3.0 License.

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