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

Erkoc S., Turker L.

PHYSICA E, cilt.8, sa.1, ss.50-56, 2000 (SCI-Expanded) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 8 Sayı: 1
  • Basım Tarihi: 2000
  • Doi Numarası: 10.1016/s1386-9477(00)00117-x
  • Dergi Adı: PHYSICA E
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Sayfa Sayıları: ss.50-56
  • Anahtar Kelimeler: silicon-carbide clusters, AM1 method, PM3 method, SILICON-CARBON CLUSTERS, ELECTRON-DIFFRACTION, CONFIGURATIONS, SPECTROSCOPY, SPECTRA, MODEL
  • Orta Doğu Teknik Üniversitesi Adresli: Hayır

Özet

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.