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

dc.contributor.author Jung, Yousung
dc.contributor.author Shao, Yihan
dc.contributor.author Gordon, Mark
dc.contributor.author Doren, Douglas
dc.contributor.author Head-Gordon, Martin
dc.contributor.department Chemistry
dc.date 2018-02-17T08:12:44.000
dc.date.accessioned 2020-06-30T01:20:01Z
dc.date.available 2020-06-30T01:20:01Z
dc.date.copyright Wed Jan 01 00:00:00 UTC 2003
dc.date.issued 2003-11-01
dc.description.abstract <p>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.</p>
dc.description.comments <p>The following article appeared in <em>Journal of Chemical Physics</em> 119 (2003): 10917, and may be found at doi:<a href="http://dx.doi.org/10.1063/1.1620994" target="_blank">10.1063/1.1620994</a>.</p>
dc.format.mimetype application/pdf
dc.identifier archive/lib.dr.iastate.edu/chem_pubs/417/
dc.identifier.articleid 1425
dc.identifier.contextkey 7930429
dc.identifier.s3bucket isulib-bepress-aws-west
dc.identifier.submissionpath chem_pubs/417
dc.identifier.uri https://dr.lib.iastate.edu/handle/20.500.12876/14873
dc.language.iso en
dc.source.bitstream archive/lib.dr.iastate.edu/chem_pubs/417/2003_Gordon_BothSymmetric.pdf|||Sat Jan 15 00:11:21 UTC 2022
dc.source.uri 10.1063/1.1620994
dc.subject.disciplines Chemistry
dc.subject.keywords Density functional theory
dc.subject.keywords Perturbation theory
dc.subject.keywords Electron correlation calculations
dc.subject.keywords Potential energy surfaces
dc.title Are Both Symmetric and Buckled Dimers on Si(100) Minima? Density Functional and Multireference Perturbation Theory Calculations
dc.type article
dc.type.genre article
dspace.entity.type Publication
relation.isAuthorOfPublication 1a5927c0-5a5f-440e-86e0-9da8dc6afda0
relation.isOrgUnitOfPublication 42864f6e-7a3d-4be3-8b5a-0ae3c3830a11
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