AN AB-INITIO CALCULATION OF THE ADSORPTION OF H2S ONTO INP(110)-(1X1)SURFACE

Authors
CAKMAK M SRIVASTAVA GP
Citation
M. Cakmak et Gp. Srivastava, AN AB-INITIO CALCULATION OF THE ADSORPTION OF H2S ONTO INP(110)-(1X1)SURFACE, Applied surface science, 123, 1998, pp. 52-55
Citations number
9
Categorie Soggetti
Physics, Applied","Physics, Condensed Matter","Chemistry Physical","Materials Science, Coatings & Films
Journal title
Applied surface science → ACNP
ISSN journal
01694332
Volume
123
Year of publication
1998
Pages
52 - 55
Database
ISI
SICI code
0169-4332(1998)123:<52:AACOTA>2.0.ZU;2-H
Abstract
Atomic geometry, electronic states and bonding of H2S-adsorption on th e InP(110) surface are studied by using ab initio calculations, based on the pseudopotentials and density functional theory. The adsorption of the molecule removes the relaxation of the clean InP(110) surface. The calculated average distance between the topmost InP taper and the sulphur atom is 1.87 Angstrom. which is in agreement with an X-ray sta nding-wave study. We also find that the fundamental band gap is free o f surface states, indicating that the adsorption of H2S passivates the InP(110) surface, Furthermore, the calculated surface states agree we ll with angle-resolved photoemission measurements. (C) 1998 Elsevier S cience B.V.