期刊
MOLECULAR PHYSICS
卷 106, 期 12-13, 页码 1697-1702出版社
TAYLOR & FRANCIS LTD
DOI: 10.1080/00268970802317504
关键词
electronic structure; electron correlation effects; structure of surfaces
资金
- National Science Foundation
- New Zealand Foundation for Research, Science and Technology
Si2H4 and Si7H8 cluster models are constructed for studying the role of high-order electron correlation effects on the buckling of SiSi dimers on the Si(100) surface. CASPT3, multi-reference coupled-pair functional, and the diffusion Monte Carlo methods are used to examine whether correlation effects not recovered in CASPT2 calculations are important for the buckling of the dimers. The calculations show that such high-order correlation effects are indeed important for determining the relative stability of the buckled and unbuckled structures.
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