Model systems for exploring electron correlation effects in the buckling of SiSi dimers on the Si(100) surface.
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| Title: | Model systems for exploring electron correlation effects in the buckling of SiSi dimers on the Si(100) surface. |
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| Authors: | Lampart, W. M.1, Schofield, D. P.1, Christie, R. A.1, Jordan, K. D.1 jordan@pitt.edu |
| Source: | Molecular Physics. 6/20/2008, Vol. 106 Issue 12/13, p1697-1702. 6p. 1 Diagram, 1 Chart. |
| Subjects: | Dimers, Surface chemistry, Electron configuration, Monte Carlo method, Electronic structure |
| Abstract: | Si2H4 and Si7H8 cluster models are constructed for studying the role of high-order electron correlation effects on the buckling of SiSi dimers on the Si(100) surface. CASPT3, multi-reference coupled-pair functional, and the diffusion Monte Carlo methods are used to examine whether correlation effects not recovered in CASPT2 calculations are important for the buckling of the dimers. The calculations show that such high-order correlation effects are indeed important for determining the relative stability of the buckled and unbuckled structures. [ABSTRACT FROM AUTHOR] |
| Copyright of Molecular Physics is the property of Taylor & Francis Ltd and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.) | |
| Database: | Engineering Source |
| FullText | Text: Availability: 0 |
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| Header | DbId: egs DbLabel: Engineering Source An: 34294215 AccessLevel: 6 PubType: Academic Journal PubTypeId: academicJournal PreciseRelevancyScore: 0 |
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| Items | – Name: Title Label: Title Group: Ti Data: Model systems for exploring electron correlation effects in the buckling of SiSi dimers on the Si(100) surface. – Name: Author Label: Authors Group: Au Data: <searchLink fieldCode="AR" term="%22Lampart%2C+W%2E+M%2E%22">Lampart, W. M.</searchLink><relatesTo>1</relatesTo><br /><searchLink fieldCode="AR" term="%22Schofield%2C+D%2E+P%2E%22">Schofield, D. P.</searchLink><relatesTo>1</relatesTo><br /><searchLink fieldCode="AR" term="%22Christie%2C+R%2E+A%2E%22">Christie, R. A.</searchLink><relatesTo>1</relatesTo><br /><searchLink fieldCode="AR" term="%22Jordan%2C+K%2E+D%2E%22">Jordan, K. D.</searchLink><relatesTo>1</relatesTo><i> jordan@pitt.edu</i> – Name: TitleSource Label: Source Group: Src Data: <searchLink fieldCode="JN" term="%22Molecular+Physics%22">Molecular Physics</searchLink>. 6/20/2008, Vol. 106 Issue 12/13, p1697-1702. 6p. 1 Diagram, 1 Chart. – Name: Subject Label: Subjects Group: Su Data: <searchLink fieldCode="DE" term="%22Dimers%22">Dimers</searchLink><br /><searchLink fieldCode="DE" term="%22Surface+chemistry%22">Surface chemistry</searchLink><br /><searchLink fieldCode="DE" term="%22Electron+configuration%22">Electron configuration</searchLink><br /><searchLink fieldCode="DE" term="%22Monte+Carlo+method%22">Monte Carlo method</searchLink><br /><searchLink fieldCode="DE" term="%22Electronic+structure%22">Electronic structure</searchLink> – Name: Abstract Label: Abstract Group: Ab Data: Si2H4 and Si7H8 cluster models are constructed for studying the role of high-order electron correlation effects on the buckling of SiSi dimers on the Si(100) surface. CASPT3, multi-reference coupled-pair functional, and the diffusion Monte Carlo methods are used to examine whether correlation effects not recovered in CASPT2 calculations are important for the buckling of the dimers. The calculations show that such high-order correlation effects are indeed important for determining the relative stability of the buckled and unbuckled structures. [ABSTRACT FROM AUTHOR] – Name: AbstractSuppliedCopyright Label: Group: Ab Data: <i>Copyright of Molecular Physics is the property of Taylor & Francis Ltd and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract.</i> (Copyright applies to all Abstracts.) |
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| RecordInfo | BibRecord: BibEntity: Identifiers: – Type: doi Value: 10.1080/00268970802317504 Languages: – Code: eng Text: English PhysicalDescription: Pagination: PageCount: 6 StartPage: 1697 Subjects: – SubjectFull: Dimers Type: general – SubjectFull: Surface chemistry Type: general – SubjectFull: Electron configuration Type: general – SubjectFull: Monte Carlo method Type: general – SubjectFull: Electronic structure Type: general Titles: – TitleFull: Model systems for exploring electron correlation effects in the buckling of SiSi dimers on the Si(100) surface. Type: main BibRelationships: HasContributorRelationships: – PersonEntity: Name: NameFull: Lampart, W. M. – PersonEntity: Name: NameFull: Schofield, D. P. – PersonEntity: Name: NameFull: Christie, R. A. – PersonEntity: Name: NameFull: Jordan, K. D. IsPartOfRelationships: – BibEntity: Dates: – D: 20 M: 06 Text: 6/20/2008 Type: published Y: 2008 Identifiers: – Type: issn-print Value: 00268976 Numbering: – Type: volume Value: 106 – Type: issue Value: 12/13 Titles: – TitleFull: Molecular Physics Type: main |
| ResultId | 1 |
