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Ab initio calculation of geometry and bonding for overlaid and inlaid models of Si(001)/Sb(0.25 ML)-c(4 × 4)

Version 2 2024-06-18, 23:04
Version 1 2020-09-18, 13:13
journal contribution
posted on 2024-06-18, 23:04 authored by SJ Jenkins, GP Srivastava, RJ Dixon, CF McConville
Recent experimental work has revealed the existence of a c(4×4) 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.

History

Journal

Surface Science

Volume

402-404

Pagination

645-648

Location

Amsterdam, The Netherlands

ISSN

0039-6028

Language

eng

Publication classification

C1 Refereed article in a scholarly journal

Copyright notice

1998, Elsevier Science

Issue

1-3

Publisher

Elsevier BV * North-Holland