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HomeMaterials Science ForumMaterials Science Forum Vol. 852Theoretical Study on the Electronic Structures,...

Theoretical Study on the Electronic Structures, Magnetic Properties and Corrosion-Resistant Ability of Ni_nAl (n=1-8, 12) Clusters

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Abstract:

The growth behavior, electronic structures and magnetic properties for Ni_nAl (1-8,12) clusters were investigated detailedly using the selected density functional method (BPW91/LanL2DZ). The change of binding energies show that bimetallic clusters are more stable based on the computed bond energy of Al-Ni, which is bigger than that of Ni-Ni. The strong peaks of Ni₅Al in run chart of binding energies, HOMO–LUMO gap, fragmentation energy, the second-order energy and the ionization potential indicate that the stability of bimetallic cluster is optimal when the doping of aluminum is 16.7 atomic percent. At the same time, the hardness analysis of bimetallic clusters shows that Ni₅Al cluster has excellent corrosion resistance ability. In addition, the magnetic moment of Ni_nAl (n=1-8,12) clusters decrease obviously comparing with pure nickel clusters because of the s-p-d hybridization between aluminum atom and nickel atom.

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Periodical:

Materials Science Forum (Volume 852)

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55-64

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https://doi.org/10.4028/www.scientific.net/MSF.852.55

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Online since:

April 2016

Authors:

Shou Gang Chen, Mei Yan Yu

Keywords:

Alloys, Computer Modeling, Computer Simulation, Electronic Structure, Magnetic Properties

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© 2016 Trans Tech Publications Ltd. All Rights Reserved

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