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Model potential density functional study of small cobalt clusters, Co n , n ≤3
Author(s) -
Pereiro M.,
Baldomir D.,
Iglesias M.,
Rosales C.,
Castro M.
Publication year - 2001
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 - 10.1002/1097-461x(2001)81:6<422::aid-qua1011>3.0.co;2-z
Subject(s) - density functional theory , cobalt , atom (system on chip) , superposition principle , atomic physics , physics , chemistry , local density approximation , basis set , electron , quantum mechanics , inorganic chemistry , computer science , embedded system
Small clusters of cobalt atoms, Co n ( n ≤3), were studied with the aid of the program deMon‐KS module release 3.2, which is a density functional theory based method. Self‐consistent‐field model core potential (MCP) calculations, which describe the core electrons of the cobalt atom, were done in concert with the generalized gradient approximation (GGA) and local spin density approximation for the treatment of the exchange–correlation (XC) effects, MCP and all‐electron (AE) calculations, at the same level of theory for XC, are compared and discussed. The obtained GGA‐MCP results show a dramatical improvement in the calculated binding energies (BE), which is due to the accurate description of the XC energy, through GGA, and to a substantial reduction of the basis set superposition errors (BSSE). Finally, the present calculations are compared with other theoretical and experimental results obtained for these systems. © 2001 John Wiley & Sons, Inc. Int J Quant Chem 81: 422–430, 2001