Molecular dynamics simulation study of the diamond D5 substructures

Anahita Kyani, Mircea Diudea
2012 Open Chemistry  
AbstractDiamond 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
more » ... tial 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.
doi:10.2478/s11532-012-0013-6 fatcat:q2hqaz33jvhbrp56in3txhjd7m