The Structure of the Si9H12 Cluster: A Coupled Cluster and Multi-Reference Perturbation Theory Study

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2006-01-01
Authors
Olson, Ryan
Gordon, Mark
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Chemistry
Abstract

Full geometry optimizations using both singles and doubles coupled clustertheory with perturbative triple excitations, CCSD(T), and second order multi-reference perturbation theory, MRMP2, have been employed to predict the structure of Si9H12, a cluster commonly used in calculations to represent the Si(100) surface. Both levels of theory predict the structure of this cluster to be symmetric (not buckled), and no evidence for a buckled (asymmetric) structure is found at either level of theory.

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The following article appeared in Journal of Chemical Physics 124 (2006): 081105, and may be found at doi:10.1063/1.2176611.

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Sun Jan 01 00:00:00 UTC 2006
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