title: Density functional theory study of small nickel clusters.
abstract: The stable geometries and atomization energies for the clusters Ni( n ) (n = 2-5) are predicted with all-electron density functional theory (DFT), using the BMK hybrid functional and a Gaussian basis set. Possible isomers and several spin states of these nickel clusters are considered systematically. The ground spin state and the lowest energy isomers are identified for each cluster size. The results are compared to available experimental and other theoretical data. The molecular orbitals of the largest cluster are plotted for all spin states. The relative stabilities of these states are interpreted in terms of superatom orbitals and no-pair bonding.
authors: Department of Chemical and Biological Engineering, Northwestern University, 2145 Sheridan Road, Evanston, IL 60208, USA. satyendergoel@gmail.com
authors: Satyender
authors: S
authors: Goel
authors: Artem E
authors: AE
authors: Masunov
references: Inorg Chem. 2009 Nov 2;48(21):10060-7
references: 19803489
references: J Phys Chem A. 2009 Feb 5;113(5):866-8
references: 19175335
references: Phys Chem Chem Phys. 2006 Mar 21;8(11):1282-91
references: 16633608
references: Phys Rev B Condens Matter. 1985 Feb 15;31(4):1770-1779
references: 9935980
references: J Chem Phys. 2007 Jan 7;126(1):014103
references: 17212486
references: J Chem Phys. 2007 May 21;126(19):194102
references: 17523793
references: Phys Chem Chem Phys. 2008 Sep 14;10(34):5207-17
references: 18728862
references: J Chem Phys. 2006 Jan 28;124(4):044103
references: 16460145
references: J Chem Phys. 2004 Aug 22;121(8):3405-16
references: 15303903
references: J Chem Phys. 2008 Dec 7;129(21):214302
references: 19063556