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  1. 1 Open Chemistry

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  1. 1 2012

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  1. 1 Diudea M.

  2. 1 Kyani A.

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Molecular dynamics simulation study of the diamond D5 substructures

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Kyani A., Diudea M.
Open Chemistry
|
2012
|
vol. 10
|
issue 4
1028-1033
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. [...]
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