Structures and magnetic properties of Nin (n = 36-40) clusters from first-principles calculations
W. Song1, B. Wang1, K. Guo2, W. Zhang3
1Xinxiang University, Xinxiang, P. R. China
2The Shale Oil Plant Fushun Mining Group Co., Ltd, Fushun, P. R. China
3Jilin University, Changchun, Jilin, P. R. China
Keywords: nickel clusters, first-principle, magnetic properties
Abstract
A genetic algorithm (GA) coupled with a tight-binding (TB) interatomic potential is used to search for the low-energy structures of medium-sized Nin (n = 36-40) clusters. Structural candidates obtained from our GA search are further optimized with first-principles calculations. The medium-sized nickel clusters ranging from 36 to 40 atoms are found to favor the double-icosahedron-based structures with a Ni7 core (a pentagonal bipyramidal structure) except Ni38 cluster. The lowest-energy structure of Ni38 can be considered to be a magic cluster, which is a typical face-centered cubic structure with large stability and magnetic moment.
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