Please use this identifier to cite or link to this item: http://hdl.handle.net/1959.13/33929

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Title
Binding sites for SiH₂/Si(0 0 1): a combined ab initio, tight-binding, and classical investigation
Author/Creator
Cereda, S.;  Montalenti, F.;  Cogoni, M.;  Branduardi, D.;  Radny, M. W.;  Smith, P. V.;  Miglio, Leo
Institution
The University of Newcastle. Faculty of Science & Information Technology, School of Environmental and Life Science
Description
Binding sites for SiH₂ on Si(0 0 1) are investigated theoretically by using several different methods. Possible local minima are first sampled by classical molecular dynamics simulations of the SiH₂/Si(0 0 1) impact, allowing for a preliminary, fast selection. A further refinement is carried out by geometry optimizations using semiempirical tight-binding and density functional theory calculations, based on both the local density and generalized gradient approximations. In most cases only minor morphological changes are obtained when comparing the ab initio sites with the classical potentials and tight-binding ones. The purely classical treatments here tested, however, overestimate the number of minima and fail in accurately reproducing the relative energy of some of the adsorption sites. Closer agreement is obtained with tight-binding, with the noticeable exception of the lowest ab initio minimum (on-dimer site).
Relation
Surface Science Vol. 600, Issue 19, p. 4445-4453
Publisher Link
http://dx.doi.org/10.1016/j.susc.2006.07.009
Date
2006
Publisher
Elsevier
Keyword(s)
silicon;  atom–surface interaction;  molecular dynamics;  SiH₂ binding sites;  density functional theory;  semiempirical tight-binding;  empirical
Resource Type
journal article
Identifier
http://hdl.handle.net/1959.13/33929
Identifier
ISSN:0039-6028
Reviewed
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Subject
"Surface Science"
 
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