Please use this identifier to cite or link to this item: http://hdl.handle.net/1959.13/33927

OpenURL Link
Title
Evaluation of different models for the dissociation of silane on the Si(111)7 x 7 surface using the extended Brenner empirical potential
Author/Creator
Que, J.-Z.;  Radny, M. W.;  Smith, P. V.
Institution
The University of Newcastle. Faculty of Science & Information Technology, School of Environmental and Life Science
Description
Several models have been proposed in the literature for the initial stages of the dissociative chemisorption of silane (SiH₄) on the Si(1 1 1)7 × 7 surface. In this paper, geometry optimisation calculations using the extended Brenner empirical potential have been performed to determine which of these models yields the minimum energy structure. The lowest energy configurations are found to correspond to the dissociation of silane into SiH₂ and two hydrogen atoms. The minimum energy structure involves the adsorption of the two hydrogen atoms onto the dangling bonds of an adjacent adatom and rest atom, and the insertion of the remaining SiH₂ fragment into one of the adatom backbonds. These results are discussed in the light of the existing experimental data.
Relation
Surface Science Vol. 540, Issue 2-3, p. 265-273
Publisher Link
http://dx.doi.org/10.1016/S0039-6028(03)00838-0
Date
2003
Publisher
Elsevier BV
Keyword(s)
chemisorption;  silicon;  silane;  adatoms;  semi-empirical models and model calculations
Resource Type
journal article
Identifier
http://hdl.handle.net/1959.13/33927
Identifier
ISSN:0039-6028
Reviewed
Reviewed
14 Visitors 15 Hits 0 Downloads
Save/E-mail Citation
Citation Format
E-mail Address
Subject
"Surface Science"
 
OR