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 chemsw@163.com 2The Shale Oil Plant Fushun Mining Group Co., Ltd, Fushun, P. R. China 3Jilin University, Changchun, Jilin, P. R. China zhangw_bxx@jlu.edu.cn
Ключевые слова: nickel clusters, first-principle, magnetic properties
Страницы: 916-922
Аннотация
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.
DOI: 10.15372/JSC20160504 |