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Ab initio calculation of geometry and bonding for overlaid and inlaid models of Si(001)/Sb(0.25ML)-c(4x4)
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UNSPECIFIED (1998) Ab initio calculation of geometry and bonding for overlaid and inlaid models of Si(001)/Sb(0.25ML)-c(4x4). In: 17th European Conference on Surface Science, ENSCHEDE, NETHERLANDS, SEP 16-19, 1997. Published in: Surface Science, 404 (1-3). pp. 645-648. ISSN 0039-6028.
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Abstract
Recent experimental work has revealed the existence of a c(4 x 4) reconstruction of the Si(001)-Sb surface in the Sb coverage range between 0.2 and 0.3 monolayers. The best fit to the experimental data was found with a structural model in which Sb dimers are adsorbed above the Si(001) dimer rows (overlaid above row structure), although a structure in which Sb dimers are incorporated into the top Si layer (inlaid structure) also fitted reasonably well. In a previous theoretical work we have shown the overlaid geometry to have the lowest surface free energy of a number of structural models considered, with the inlaid structure coming a close second. In this work we present a detailed discussion of bonding information for both of these models. (C) 1998 Elsevier Science B.V. All rights reserved.
Item Type: | Conference Item (UNSPECIFIED) | ||||
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Subjects: | Q Science > QD Chemistry Q Science > QC Physics |
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Journal or Publication Title: | Surface Science | ||||
Publisher: | ELSEVIER SCIENCE BV | ||||
ISSN: | 0039-6028 | ||||
Official Date: | 15 May 1998 | ||||
Dates: |
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Volume: | 404 | ||||
Number: | 1-3 | ||||
Number of Pages: | 4 | ||||
Page Range: | pp. 645-648 | ||||
Publication Status: | Published | ||||
Title of Event: | 17th European Conference on Surface Science | ||||
Location of Event: | ENSCHEDE, NETHERLANDS | ||||
Date(s) of Event: | SEP 16-19, 1997 |
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