期刊
JOURNAL OF PHYSICAL CHEMISTRY A
卷 114, 期 12, 页码 4031-4035出版社
AMER CHEMICAL SOC
DOI: 10.1021/jp908511m
关键词
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资金
- State Key program of China [2006CB921803, 2009CB929504]
- Doctoral Program of Higher Education [RFDP20070284055]
The energetic and magnetic properties of the tubular cluster Au-24, doped endohedrally by a 3d transition-metal atom M (M = V, Cr, Mn, Fe, Co, and Ni) have been investigated by the scalar relativistic density functional simulations. It is found that (1) these 3d transition-metal atoms can be encapsulated stably into the tubular Au-24 and do not significantly perturb the atomic and electronic Structures of the parent tubular Au-24, (2) the infrared (IR) spectra of the tubular Au-24 Cluster are significantly changed by the dopant atoms, inducing a characteristic absorption peak in the IR spectra of all the M@Au-24, and (3) protected by the tubular Au-24, the 3d states of the dopant atoms are largely localized, and the atom-like magnetism is retained for all the doped gold Clusters, exhibiting 3, 6, 5, 4, 3, and 2 mu(B) for V-Ni, respectively.
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