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• W2000983007 abstract "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 NinAl (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 Nin+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 Nin+1 (n ≥ 3) configuration. Atomization energies per atom for NinAl (n = 2–8) have the same trend as the binding energies per atom for Nin (n = 3–9). The stabilization energies reveal that Ni5Al is the relatively most stable in this series. In comparison with the magnetic moment of pure metal nickel (0.6 μB), the average magnetic moment of Ni atom increases in NiAl clusters except the Ni3Al. Moreover, except the case of Ni5Al, 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" @default.
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• W2000983007 date "2009-01-01" @default.
• W2000983007 modified "2023-10-13" @default.
• W2000983007 title "Geometrical structures, electronic states, and stability of NinAl clusters" @default.
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• W2000983007 doi "https://doi.org/10.1002/qua.22235" @default.
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