Tight-binding molecular dynamics study of heteronuclear systems: Application to SimGen clusters

Authors
Andriotis, AN Menon, M Froudakis, GE
Citation
An. Andriotis et al., Tight-binding molecular dynamics study of heteronuclear systems: Application to SimGen clusters, J CLUST SCI, 10(4), 1999, pp. 549-556
Citations number
20
Categorie Soggetti
Inorganic & Nuclear Chemistry
Journal title
JOURNAL OF CLUSTER SCIENCE
ISSN journal
10407278 → ACNP
Volume
10
Issue
4
Year of publication
1999
Pages
549 - 556
Database
ISI
SICI code
1040-7278(199912)10:4<549:TMDSOH>2.0.ZU;2-7
Abstract
The structural properties of SimGen clusters are investigated using both th e tight-binding molecular dynamics (TBMD) and the ab initio simple and trip le-coupled clusters [CCSD(T)] as well as the MP2/6-311G* methods. The TBMD scheme uses a minimal parameter basis and is formulated for heteroatomic sy stems. Excellent agreement is obtained between these methods, indicating tr ansferability for the TBMD formulation.