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Physical approach to chemisorption through Green's function method
Author(s) -
Iadonisi G.,
Ramaglia V. Marigliano,
Preziosi B.
Publication year - 1981
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.560190614
Subject(s) - chemisorption , green's function , crystal (programming language) , atom (system on chip) , impurity , substrate (aquarium) , function (biology) , semiconductor , alkali metal , surface (topology) , chemistry , physics , condensed matter physics , mathematical analysis , quantum mechanics , mathematics , geometry , adsorption , oceanography , evolutionary biology , computer science , embedded system , biology , programming language , geology
For the purpose of illustrating methods for treating the chemisorption problem, which take into account bulk properties of the crystal, it is shown how the single‐particle Green's function may be used to solve the self‐consistent Schrödinger equations for an adatom–substrate system. The absorption problem is then reduced to the solution of a set of integral equations in terms of the infinite crystal Green's function. The method is illustrated using the interaction between an impurity level and surface states in a semiconductor gap and using sp hybridization of an alkali atom on a metal.