Structure, bonding, and magnetism of cobalt clusters from first-principles calculations

被引：141
作者：
Datta, S.
Kabir, M.
Ganguly, S.
Sanyal, B.
Saha-Dasgupta, T.
Mookerjee, A.
机构：
[1] SN Bose Natl Ctr Basic Sci, Dept Mat Sci, Salt Lake City 700098, Kolkata, India
[2] Uppsala Univ, Dept Phys, Theoret Magnetism Grp, SE-75121 Uppsala, Sweden
来源：
PHYSICAL REVIEW B | 2007年 / 76卷 / 01期
关键词：
TRANSITION-METAL CLUSTERS; AUGMENTED-WAVE METHOD; ELECTRONIC-STRUCTURE; NICKEL CLUSTERS; PHOTOELECTRON-SPECTROSCOPY; IONIZATION-POTENTIALS; MOLECULAR-DYNAMICS; CO-N; IRON; DISSOCIATION;
D O I：
10.1103/PhysRevB.76.014429
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
The structural, electronic, and magnetic properties of Co-n clusters (n=2-20) have been investigated using density functional theory within the pseudopotential plane wave method. An unusual hexagonal growth pattern has been observed in the intermediate size range, n=15-20. The cobalt atoms are ferromagnetically ordered and the calculated magnetic moments are found to be higher than that of corresponding hcp bulk value, which are in good agreement with the recent Stern-Gerlach experiments. The average coordination number is found to dominate over the average bond length to determine the effective hybridization and consequently the cluster magnetic moment.
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页数：11
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