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Indirect adatom interactions via III–V semiconductor substrates
Author(s) -
Schranz D. W.,
Davison S. G.
Publication year - 1998
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/(sici)1097-461x(1998)67:6<377::aid-qua4>3.0.co;2-s
Subject(s) - chemisorption , interaction energy , semiconductor , chemistry , band gap , condensed matter physics , formalism (music) , atomic physics , physics , quantum mechanics , adsorption , art , musical , organic chemistry , molecule , visual arts
Substrate‐mediated interactions between adatoms on III–V semiconductors are investigated by using the self‐consistent Anderson–Newns model in the Hartree–Fock approximation. The Green function formalism of the Dyson equation approach is employed to derive Chebyshev polynomial expressions for the chemisorption energy, interaction energy, and charge transfer, in terms of the adatom separation d . An alternating s ‐ and p ‐orbital model of GaSb and InAs enabled interacting hydrogen adatoms on their (100) and (111) faces to be studied. As in the metal–substrate case, the chemisorption energy decreased with increasing band widths and adbond energy and, additionally, with increasing band gap. The interaction energy was found to have a d −2 damping factor for the (100) faces and a d −3 factor for the (111) faces, its magnitude being larger for smaller gaps. Self‐consistency is shown to play a significant role in interaction energy calculations for small values of d . In the case of charge transfer, its variation with d is purely a self‐consistent result. © 1998 John Wiley & Sons, Inc. Int J Quant Chem 67: 377–397, 1998.