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The lowest-energy structures and properties of neutral nickel clusters Nin(n=31―35) were studied by a combination method of genetic algorithm(GA) searching with a tight-binding potential and the density functional theory(DFT) calculations.Structural candidates obtained from our GA search were further optimized with first-principles calculations.Four typical isomers of lower-energy neutral Nin(n=31―35) clusters were shown,as well as their binding energies per atom(Eb),second differences in energy and magnetic moment.The medium-sized nickel clusters in a size range from 31 atoms to 35 atoms were found to favor the distorted double-icosahedron-like structures.The fragments composed of the central atoms appear as some small stable clusters.
The lowest-energy structures and properties of neutral nickel clusters Nin (n = 31-35) were studied by a combination method of genetic algorithm (GA) searching with a tight-binding potential and the density functional theory (DFT) calculations. Structured candidates obtained from our GA search were further optimized with first-principles calculations. Flow typical isomers of lower-energy neutral Nin (n = 31-35) clusters were shown as well as their binding energies per atom (Eb), second differences in energy and magnetic moment. The medium-sized nickel clusters in a size range from 31 atoms to 35 atoms were found to favor the distorted double-icosahedron-like structures. The fragments composed of the central atoms appear as some small stable clusters.