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A density functional study of small nickel clusters
Author(s) -
Michelini M. C.,
Pis Diez R.,
Jubert A. H.
Publication year - 1998
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/(sici)1097-461x(1998)70:4/5<693::aid-qua15>3.0.co;2-3
Subject(s) - trimer , tetramer , density functional theory , chemistry , maxima and minima , nickel , saddle point , cluster (spacecraft) , potential energy surface , dimer , spin (aerodynamics) , multistability , molecular physics , computational chemistry , physics , ab initio , thermodynamics , quantum mechanics , geometry , mathematical analysis , biochemistry , mathematics , organic chemistry , nonlinear system , computer science , programming language , enzyme
Small nickel clusters up to the tetramer are investigated within the framework of the local spin density functional theory. Several competitive states are studied for the dimer. Both the geometry and the spin state are optimized for several starting symmetries in the case of the trimer and the tetramer. Moreover, all those calculations are followed by a vibrational analysis in order to discriminate between real minima and saddle points on the potential energy surface. It is found that Jahn–Teller deformations play an important role in determining transition‐metal cluster geometries. Equilibrium geometries, electronic configurations, binding energies, magnetic moments, and harmonic frequencies are reported in this work. © 1998 John Wiley & Sons, Inc. Int J Quant Chem 70: 693–701, 1998