Campus Units

Chemistry

Document Type

Article

Publication Version

Published Version

Publication Date

11-2003

Journal or Book Title

Journal of Chemical Physics

Volume

119

Issue

20

First Page

10917

Last Page

10923

DOI

10.1063/1.1620994

Abstract

We report a spin-unrestricted density functional theory(DFT) solution at the symmetric dimer structure for cluster models of Si(100). With this solution, it is shown that the symmetric structure is a minimum on the DFTpotential energy surface, although higher in energy than the buckled structure. In restricted DFT calculations the symmetric structure is a saddle point connecting the two buckled minima. To further assess the effects of electron correlation on the relative energies of symmetric versus buckled dimers on Si(100), multireference second order perturbation theory (MRMP2) calculations are performed on these DFT optimized minima. The symmetric structure is predicted to be lower in energy than the buckled structure via MRMP2, while the reverse order is found by DFT. The implications for recent experimental interpretations are discussed.

Comments

The following article appeared in Journal of Chemical Physics 119 (2003): 10917, and may be found at doi:10.1063/1.1620994.

Rights

Copyright 2003 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.

Copyright Owner

American Institute of Physics

Language

en

File Format

application/pdf

Included in

Chemistry Commons

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