BPW91 Method Used in Analyzing Electronic Structures and Magnetic Properties of Ni_n (2-13) Clusters

Abstract:

The bond length, average binding energy, magnetic moment per atom and the ionic potential of Ni_n (2-13) clusters were calculated in detail. The variations of magnetic moment per atom and the ionic potential agree well with experimental data. Theoretical results show that BPW91/Lanl2dz method is the best method and basis set for nickel clusters research, respectively. The ground state configurations and electronic structure properties of Ni_n (2-13) clusters were investigated using the BPW91/LanL2DZ level of DFT method. Through the molecular orbital, we could explain the paramagnetic and diamagnetic to the influence of the magnetic moment after different nickel cluster molecular hybridization.

• Periodical: Materials Science Forum (Volumes 809-810)
• Pages: 406-411
• DOI: https://doi.org/10.4028/www.scientific.net/MSF.809-810.406
• Online since: December 2014
• Authors: Mei Yan Yu, Wan Xia Wang, Shou Gang Chen*
• Keywords: Binding Energy, BPW91/Lanl2dz, Ionic Potential, Magnetic Moment, Nickel Clusters

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