Journal
JOURNAL OF CLUSTER SCIENCE
Volume 27, Issue 3, Pages 1041-1056Publisher
SPRINGER/PLENUM PUBLISHERS
DOI: 10.1007/s10876-016-0987-x
Keywords
Magnetic moment; Cu-doped Al clusters; Superatom; Icosahedron
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Funding
- Natural Science Foundation of Zhejiang Province [LY16A040011]
- National Natural Science Foundation of China [11074062]
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By using the Amsterdam Density Functional program, we have studied the geometric features, stabilities and magnetic properties of AlnCu (n = 1-19) clusters. The magnetic structures of Al17Cu2 and Al19Cu clusters are found. Although the high spin ground state of Al12Cu cluster is in accordance with the Hund's rule under spherical Jellium model (SJM), it is difficult to explain why the Al17Cu2 and Al19Cu clusters exhibit larger magnetic moments by the model. A superatom model under equivalent charge distribution is proposed. The magnetic properties of the Cu-doped Al clusters can be explained well by combination of the superatom model with SJM.
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