Journal or Book Title
Journal of Chemical Physics
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.
Copyright 2006 American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics.
American Institute of Physics
Olson, Ryan M. and Gordon, Mark S., "The Structure of the Si9H12 Cluster: A Coupled Cluster and Multi-Reference Perturbation Theory Study" (2006). Chemistry Publications. 458.