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Geometrical structures, electronic states, and stability of Ni n Al clusters
Author(s) -
Wen JunQing,
Jiang ZhenYi,
Li JunQian,
Cao LiKe,
Chu SanYan
Publication year - 2010
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.22235
Subject(s) - atom (system on chip) , nickel , magnetic moment , cluster (spacecraft) , atomic physics , metal , chemistry , transition metal , crystallography , physics , condensed matter physics , organic chemistry , computer science , programming language , embedded system , biochemistry , catalysis
Density‐functional with generalized gradient approximation (GGA) for the exchange‐correlation potential has been used to calculate the energetically global‐minimum geometries and electronic states of Ni n Al ( n = 2–8) neutral clusters. Our calculations predict the existence of a number of previously unknown isomers. All structures may be derived from a substitution of a Ni atom at marginal positions by an Al atom in the Ni n + 1 cluster. Aluminum atom remains on the surface of the geometrical configurations. Moreover, these species prefer to adopt three‐dimensional (3D) spacial forms at the smaller number of nickel atoms compared with the pure Ni n + 1 ( n ≥ 3) configuration. Atomization energies per atom for Ni n Al ( n = 2–8) have the same trend as the binding energies per atom for Ni n ( n = 3–9). The stabilization energies reveal that Ni 5 Al is the relatively most stable in this series. In comparison with the magnetic moment of pure metal nickel (0.6 μ B ), the average magnetic moment of Ni atom increases in NiAl clusters except the Ni 3 Al. Moreover, except the case of Ni 5 Al, Ni average magnetic moment decreases when alloyed with Al atoms than that in pure Ni clusters, which originate the effective charge transferring from Al to Ni atoms. © 2009 Wiley Periodicals, Inc. Int J Quantum Chem, 2010