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Density functional study of small Ni n clusters, with n =2–6, 8, using the generalized gradient approximation
Author(s) -
Michelini M. C.,
Pis Diez R.,
Jubert A. H.
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/qua.1080
Subject(s) - density functional theory , chemistry , atom (system on chip) , cluster (spacecraft) , work (physics) , nickel , atomic physics , computational chemistry , physics , molecular physics , thermodynamics , computer science , embedded system , programming language , organic chemistry
Results of a systematic study of the geometry, electronic structure, magnetic, and vibrational properties of small nickel clusters Ni n , with n =2–6, 8, within the framework of the generalized gradient approximation of the density functional theory are presented in this work. Emphasis is on the increasing number of stable conformers found when the cluster size increases. Some discussion on how the lower vibrational frequencies could help in the experimental elucidation of the ground states is provided. Finally, a comparison between experimental and calculated average magnetic moments per atom is presented. © 2001 John Wiley & Sons, Inc. Int J Quant Chem, 2001