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Geometrical, electronic and magnetic properties of small AunNi-(n = 1-9) clusters have been investigated based on density functional theory (DFT) at PW91P86 level. An extensive structural search shows that the relative stable structures of AunNi-(n = 1-9) clusters adopt 2D structure for n = 1-5, 7 and 3D structure for n = 6, 8-9. And the substitution of a Ni atom for an Au atom in the ${\rm Au}^{-}-{n+1}$ cluster obviously changes the structure of the host cluster. Moreover, an odd-even alternation phenomenon has been found for HOMO-LUMO energy gaps, indicating that the relative stable structures of the AunNi-clusters with odd-numbered gold atoms have a higher relative stability. Finally, the natural population analysis (NPA) and the vertical detachment energies (VDE) are studied, respectively. The theoretical values of VDE are reported for the first time to our best knowledge. © 2014 World Scientific Publishing Company.

Original publication

DOI

10.1142/S0217979214501380

Type

Journal article

Journal

International Journal of Modern Physics B

Publication Date

20/08/2014

Volume

28