ISSN:
1089-7690
Source:
AIP Digital Archive
Topics:
Physics
,
Chemistry and Pharmacology
Notes:
We introduce an algorithm that couples the molecular dynamics (MD) method to the modified neglect of diatomic overlap (MNDO) approximation. This approach is applied to the study of the carbon clusters Cn with n ranging from 20 to 60. We calculate the relative stability of some well-known structures as polyacetylenic rings and fullerenes. The results obtained are in substantial agreement with calculations available in the literature. The main emphasis of the paper is on the possibility of finding, with our approach, new isomers starting from different initial configurations or after thermal excursions. For some values of n, new stable isomers are found. The results allow us also to give explanations of the observed low abundance in the mass spectra of the clusters with n ranging between 30 and 40 (the so-called "dead'' region).
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1063/1.464645
