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Charge transfer in adsorbate‐substrate systems: Extension of the Anderson–Newns treatment to two‐ and three‐dimensional substrates
Author(s) -
Montella Nicola,
Barone Vincenzo,
Re Giuseppe Del
Publication year - 1984
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/qua.560260516
Subject(s) - substrate (aquarium) , charge (physics) , chemisorption , limiting , materials science , transfer (computing) , chemical physics , chemistry , condensed matter physics , nanotechnology , physics , adsorption , quantum mechanics , computer science , parallel computing , engineering , geology , mechanical engineering , oceanography
Charge transfer in adsorbate‐substrate systems has been studied in the limiting case of an unperturbed substrate extending the Anderson‐Newns treatment to two‐ and three‐dimensional substrates. This allows comparison of different chemisorption sites within an essentially analytic treatment. Important changes of the local densities of states with respect to the usual one‐dimensional model are obtained. The resulting charge transfers are of the same order of magnitude as those obtained by adding correlation effects to the one‐dimensional Anderson‐Newns model.