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


Erkoc S. , Turker L.

PHYSICA E, cilt.8, ss.50-56, 2000 (SCI İndekslerine Giren Dergi) identifier identifier

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.