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An ab initio study of the structure of two-, three- and five-dimer silicon clusters: An approach to the Si(100) surface

Jung, Y and Akinaga, Y and Jordan, KD and Gordon, MS (2003) An ab initio study of the structure of two-, three- and five-dimer silicon clusters: An approach to the Si(100) surface. Theoretical Chemistry Accounts, 109 (5). 268 - 273. ISSN 1432-881X

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Two-, three- and five-dimer cluster models were used to elucidate the structures of small models of the Si(100) surface. Because surface dimers have been shown to have significant singlet diradical character, multi-reference wave functions were used in order to obtain a reliable description of such species. CASSCF (complete active space SCF) geometry optimizations find symmetric structures to be the global minima, with no local minima at buckled structures. This result for the three- and five-dimer clusters implies that dimer- dimer repulsions are not sufficient to cause buckling of these species. These results are in contrast with most previous calculations that predict buckling of surface dimers. The effect of the dynamic part of the electron correlation on surface structure was assessed by performing single point multi-reference perturbation theory (MRMP) calculations along the three buckling normal modes of the three-dimer cluster. Although dynamic correlation effects are found to "soften" motion along the buckling coordinates, the surface remains unbuckled when such correlation effects are included. The MRMP results are in qualitative agreement with the CASSCF predictions. The implications of these results with regard to the structure of the Si(100) surface are discussed.


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Item Type: Article
Status: Published
CreatorsEmailPitt UsernameORCID
Jung, Y
Akinaga, Y
Jordan, KDjordan@pitt.eduJORDAN
Gordon, MS
Date: 1 June 2003
Date Type: Publication
Journal or Publication Title: Theoretical Chemistry Accounts
Volume: 109
Number: 5
Page Range: 268 - 273
DOI or Unique Handle: 10.1007/s00214-002-0420-4
Schools and Programs: Dietrich School of Arts and Sciences > Chemistry
Refereed: Yes
ISSN: 1432-881X
Date Deposited: 11 Feb 2016 14:50
Last Modified: 02 Feb 2019 15:56


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