Energetics and stability of small SimCn clusters: AM1 and PM3 calculations

Erkoc S., Turker L.

PHYSICA E, vol.8, no.1, pp.50-56, 2000 (SCI-Expanded, Scopus)

  • Publication Type: Article / Article
  • Volume: 8 Issue: 1
  • Publication Date: 2000
  • Doi Number: 10.1016/s1386-9477(00)00117-x
  • Journal Name: PHYSICA E
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Page Numbers: pp.50-56
  • Keywords: silicon-carbide clusters, AM1 method, PM3 method, SILICON-CARBON CLUSTERS, ELECTRON-DIFFRACTION, CONFIGURATIONS, SPECTROSCOPY, SPECTRA, MODEL
  • Middle East Technical University Affiliated: No

Abstract

The energetics and the structural stabilities of small SimCn clusters with m + n = 2-5 have been investigated by AM1 and PM3 type semi-empirical molecular orbital methods within the RHF formalizm. It has been found that small silicon-carbide clusters prefer the linear structure. (C) 2000 Elsevier Science B.V. All rights reserved.