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Density functional calculation of transition metal cluster energy surfaces
Author(s) -
Beznosjuk S. A.,
Dajanov R. D.,
Kuldjanov A. T.
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.560380510
Subject(s) - cluster (spacecraft) , transition metal , density functional theory , symmetry (geometry) , space (punctuation) , physics , field (mathematics) , condensed matter physics , topology (electrical circuits) , chemistry , quantum mechanics , chemical physics , geometry , mathematics , biochemistry , linguistics , philosophy , combinatorics , computer science , programming language , catalysis , pure mathematics
A quantum field mechanics of an electron subsystem in 3D physical space as the topology of compact atomic clusters with spontaneously broken local canonical symmetry is used for investigation of different types of microdefects in the condensed state of transition metals. The theory is illustrated with results of calculation of small compact Fe n clusters ( n = 2, 6, 14).