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 Ni n (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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The text was submitted by the authors in English. Zhurnal Strukturnoi Khimii, Vol. 57, No. 5, pp. 916-922, June-July, 2016.
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Song, W., Wang, B., Guo, K. et al. Structures and magnetic properties of Ni n (n = 36-40) clusters from first-principles calculations. J Struct Chem 57, 868–874 (2016). https://doi.org/10.1134/S0022476616050048
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DOI: https://doi.org/10.1134/S0022476616050048