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Ab‐initio studies of magnetic properties of small‐sized and cuboctahedral aluminum nanoclusters
Author(s) -
Phung T. V. B.,
Hashimoto T.,
Nishikawa K.,
Nagao H.
Publication year - 2008
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.21913
Subject(s) - magnetization , ab initio , binding energy , nanoclusters , ab initio quantum chemistry methods , chemistry , cluster (spacecraft) , condensed matter physics , molecular physics , shell (structure) , atomic physics , materials science , physics , magnetic field , organic chemistry , quantum mechanics , molecule , computer science , composite material , programming language
Magnetic properties of Al n clusters are investigated using ab initio density functional calculations based on plane‐wave and the all electron projector augmented‐wave (PAW) method. We present stable structures of small‐sized Al n ( n = 2–17) clusters obtained from optimization with binding energy, magnetization, and compared our results with experiment data. The size dependence of binding energy and magnetization are clarified. For large clusters, we discuss the stability of cuboctahedral Al n clusters with up to 923 atoms based on the size dependent binding energy. The coefficients corresponding to surface and edge energies for cuboctahedral Al n clusters have been estimated. We have obtained the cohesive energy of the bulk system to be E c = 3.418 eV, close to the experimental value (3.39 eV) through the fitting function of size dependent binding energy. We discuss the magnetization of cuboctahedral Al n clusters in relation to shell structure. When the size of the cluster is enlarged, the distribution of magnetization shows that the spin density is largest at the outmost shell. From Al 309 to Al 923 clusters, electron and spin density in the center and innermost shell behave similar to the bulk. © 2008 Wiley Periodicals, Inc. Int J Quantum Chem, 2009