Are both symmetric and buckled dimers on Si(100) minima? Density functional and multireference perturbation theory calculations

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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 DFT potential 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 ... continued below

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Jung, Yousung; Shao, Yihan; Gordon, Mark S.; Doren, Douglas J. & Head-Gordon, Martin August 29, 2003.

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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 DFT potential 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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INIS; OSTI as DE00836668

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  • Journal Name: Journal of Chemical Physics; Journal Volume: 119; Journal Issue: 20; Other Information: Submitted to Journal of Chemical Physics: Volume 119, No.20; Journal Publication Date: 22 Nov 2003

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  • Report No.: LBNL--53827
  • Grant Number: AC03-76SF00098
  • Office of Scientific & Technical Information Report Number: 836668
  • Archival Resource Key: ark:/67531/metadc782001

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  • August 29, 2003

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  • Dec. 3, 2015, 9:30 a.m.

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  • April 4, 2016, 2:51 p.m.

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Jung, Yousung; Shao, Yihan; Gordon, Mark S.; Doren, Douglas J. & Head-Gordon, Martin. Are both symmetric and buckled dimers on Si(100) minima? Density functional and multireference perturbation theory calculations, article, August 29, 2003; Berkeley, California. (digital.library.unt.edu/ark:/67531/metadc782001/: accessed October 15, 2018), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT Libraries Government Documents Department.