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

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dc.contributor.authorJung, Yousungko
dc.contributor.authorShao, YHko
dc.contributor.authorGordon, MSko
dc.contributor.authorDoren, DJko
dc.contributor.authorHead-Gordon, Mko
dc.date.accessioned2013-03-03T16:41:28Z-
dc.date.available2013-03-03T16:41:28Z-
dc.date.created2012-02-06-
dc.date.created2012-02-06-
dc.date.issued2003-11-
dc.identifier.citationJOURNAL OF CHEMICAL PHYSICS, v.119, no.20, pp.10917 - 10923-
dc.identifier.issn0021-9606-
dc.identifier.urihttp://hdl.handle.net/10203/79515-
dc.description.abstractWe 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. (C) 2003 American Institute of Physics.-
dc.languageEnglish-
dc.publisherAMER INST PHYSICS-
dc.subjectSCANNING-TUNNELING-MICROSCOPY-
dc.subjectMOLECULAR-ORBITAL METHODS-
dc.subjectAB-INITIO CLUSTER-
dc.subjectSI(001) SURFACE-
dc.subjectSI(100) SURFACE-
dc.subjectELECTRON-DIFFRACTION-
dc.subjectASYMMETRIC DIMERS-
dc.subjectPHASE-TRANSITION-
dc.subjectATOMIC GEOMETRY-
dc.subjectRECONSTRUCTION-
dc.titleAre both symmetric and buckled dimers on Si-(100) minima? Density functional and multireference perturbation theory calculations-
dc.typeArticle-
dc.identifier.wosid000186554500051-
dc.identifier.scopusid2-s2.0-0346273542-
dc.type.rimsART-
dc.citation.volume119-
dc.citation.issue20-
dc.citation.beginningpage10917-
dc.citation.endingpage10923-
dc.citation.publicationnameJOURNAL OF CHEMICAL PHYSICS-
dc.identifier.doi10.1063/1.1620994-
dc.contributor.localauthorJung, Yousung-
dc.contributor.nonIdAuthorShao, YH-
dc.contributor.nonIdAuthorGordon, MS-
dc.contributor.nonIdAuthorDoren, DJ-
dc.contributor.nonIdAuthorHead-Gordon, M-
dc.type.journalArticleArticle-
dc.subject.keywordPlusSCANNING-TUNNELING-MICROSCOPY-
dc.subject.keywordPlusMOLECULAR-ORBITAL METHODS-
dc.subject.keywordPlusAB-INITIO CLUSTER-
dc.subject.keywordPlusSI(001) SURFACE-
dc.subject.keywordPlusSI(100) SURFACE-
dc.subject.keywordPlusELECTRON-DIFFRACTION-
dc.subject.keywordPlusASYMMETRIC DIMERS-
dc.subject.keywordPlusPHASE-TRANSITION-
dc.subject.keywordPlusATOMIC GEOMETRY-
dc.subject.keywordPlusRECONSTRUCTION-
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