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Electronic correlation and the Si(100) surface: Buckling versus nonbuckling

Redondo, Antonio and Goddard, William A., III (1982) Electronic correlation and the Si(100) surface: Buckling versus nonbuckling. Journal of Vacuum Science and Technology, 21 (2). pp. 344-345. ISSN 0022-5355. http://resolver.caltech.edu/CaltechAUTHORS:REDjvst82b

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Abstract

Theoretical cluster calculations for the Si(100) surface show that the use of doubly occupied orbital wavefunctions, such as the closed-shell Hartree–Fock (HF), lead to an asymmetric dimer description of the surface. The inclusion of electron correlation produces a symmetric dimer description with a ground state [angle]1.0 eV below the minimum of the HF buckled dimer. There are two low-lying states of the symmetric dimer (a singlet and a triplet) with very different geometries. Energy minimization calculations indicate that a (2×1) structure is favored over a c(2×2) structure. We also report ionization potentials for surface and Si(2p) core electrons that are consistent with current experimental data.


Item Type:Article
Related URLs:
URLURL TypeDescription
http://dx.doi.org/10.1116/1.571778DOIArticle
https://avs.scitation.org/doi/10.1116/1.571778PublisherArticle
ORCID:
AuthorORCID
Goddard, William A., III0000-0003-0097-5716
Additional Information:© 1982 American Vacuum Society. Received 27 January 1982; accepted 22 April 1982. We acknowledge support of this work by a contract (No. N00014-79-C-0797) from the Office of Naval Research. Arthur Amos Noyes Laboratory of Chemical Physics, Contribution No. 6596.
Funders:
Funding AgencyGrant Number
Office of Naval ResearchUNSPECIFIED
Subject Keywords:SILICON; DIMERS; SURFACE STATES; WAVE FUNCTIONS; HARTREE–FOCK METHOD; ELECTRON CORRELATION
Other Numbering System:
Other Numbering System NameOther Numbering System ID
Arthur Amos Noyes Laboratory of Chemical Physics6596
WAG0171
Issue or Number:2
Record Number:CaltechAUTHORS:REDjvst82b
Persistent URL:http://resolver.caltech.edu/CaltechAUTHORS:REDjvst82b
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:11316
Collection:CaltechAUTHORS
Deposited By: Archive Administrator
Deposited On:30 Jul 2008 21:59
Last Modified:26 Apr 2019 22:28

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