Eur. Phys. J. D 61, 389-396 (2011)
https://doi.org/10.1140/epjd/e2010-10129-8

Structural and magnetic properties of Ni_n (n = 2–21) clusters

¹ School of Physics and Material Science, Anhui University, Hefei, 230039 Anhui, P.R. China
² National Laboratory of Solid State Microstructures and Department of Physics, Nanjing University, Nanjing, 210093 Jiangsu, P.R. China

Corresponding author: ^a qllufd@vip.sina.com

Received: 7 March 2010
Revised: 2 August 2010
Published online: 3 December 2010

Abstract

Extensive studies of structural and magnetic properties of pure Ni_n (n=2–21) clusters are carried out using density functional theory with generalized gradient approximation. A new structural growth pattern is reported and the icosahedron sequence is not the global minima structures for size n < 16. The evolution pattern of Ni₅–Ni₁₀ clusters is based on square pyramid. For cluster between n = 9 and n = 14, structures of them are trilayered stacking pattern. Especially for Ni₁₃, it seriously deviates from icosahedral pattern which was frequently assumed in previous studies. Ni₁₀, Ni₁₃ and Ni₁₄ are pieces of a double tetrahedron. For cluster size larger than 16, icosahedron based configurations are found to be the dominative structure pattern with exception of Ni₁₉. But trilayered structure is a strong competitor due to small difference in energy between this pattern and icosahedral family. The comparison of magnetic behavior between the calculations and experimental results are conducted. The average coordination mainly dominates on the magnetic behavior in the size range we considered.