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The method of moments and chemical bonding: Interaction of two adatoms on simple cubic and B.C.C. transition metal (001) surfaces
Author(s) -
Pick Štěpán,
Tomášek Mojmír,
Luchini Marco U.
Publication year - 1990
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.560380228
Subject(s) - simple (philosophy) , generalization , moment (physics) , transition metal , computational chemistry , chemistry , quantum chemical , surface (topology) , metal , condensed matter physics , chemical physics , quantum mechanics , physics , molecule , mathematics , geometry , mathematical analysis , organic chemistry , philosophy , epistemology , catalysis
The generalization of the well‐known Hückel rule of quantum chemistry is combined with the crossing theorem of the method of moments to interpret the calculated properties of two adatoms on the (001) surfaces of the simple cubic metal and the B.C.C. transition metal. The relation between the fourth‐order energy moment and the repulsive interaction between adatoms is emphasized. Some conclusions are drawn on the mechanism of the W (001) surface reconstruction.