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Trends in the bonding of the first‐row transition metal compounds: V(001) surface, TM‐oxide and nitride molecules, and Au n Ti (2≤ n ≤7) clusters
Author(s) -
Fernández E. M.,
Torres M. B.,
Balbás L. C.
Publication year - 2004
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.20115
Subject(s) - transition metal , valence (chemistry) , valence electron , oxide , chemistry , nitride , electronic structure , metal , molecule , core electron , electron , density functional theory , spin states , computational chemistry , atomic physics , molecular physics , materials science , physics , nanotechnology , quantum mechanics , inorganic chemistry , biochemistry , organic chemistry , layer (electronics) , catalysis
We have performed a systematic study of the electronic and geometrical structure of several compounds containing first‐row transition metal by means of first principles spin‐density functional calculations based on norm‐conserving pseudo‐potentials and numerical basis sets of the double ζ plus polarization type. To achieve a realistic description of these compounds, we find that the pseudo‐potentials for 3 d elements with d ‐orbital occupation up to 5 electrons must contain at least the semi‐core state 3 p in the valence shell. © 2004 Wiley Periodicals, Inc. Int J Quantum Chem, 2004