Molecular dynamics simulation study of the diamond D-5 substructures

A Kyani and MV Diudea, CENTRAL EUROPEAN JOURNAL OF CHEMISTRY, 10, 1028-1033 (2012).

DOI: 10.2478/s11532-012-0013-6

Diamond D-5 is the name proposed by Diudea for hyper-diamonds having their rings mostly pentagonal. Within D-5, 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 D-5 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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