Are Both Symmetric and Buckled Dimers on Si(100) Minima? Density Functional and Multireference Perturbation Theory Calculations

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2003-11-01
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Jung, Yousung
Shao, Yihan
Doren, Douglas
Head-Gordon, Martin
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Chemistry

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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.

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

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Wed Jan 01 00:00:00 UTC 2003
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