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, SEP 16-19, 1997, ENSCHEDE, NETHERLANDS.

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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)
Subjects:	Q Science > QD Chemistry Q Science > QC Physics
Journal or Publication Title:	Surface Science
Publisher:	ELSEVIER SCIENCE BV
ISSN:	0039-6028
Date:	15 May 1998
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
URI:	http://wrap.warwick.ac.uk/id/eprint/15573

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