期刊
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
卷 133, 期 31, 页码 12192-12196出版社
AMER CHEMICAL SOC
DOI: 10.1021/ja203889r
关键词
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资金
- Chemical Sciences, Geosciences and Biosciences Division, Office of Basic Energy Sciences, Office of Science, U.S. Department of Energy [DE-FG02-11ER16213]
- ICyTDF [PIFUTP08-87, PICCO-10-47]
- CONACyT [60117-U, 130726]
First-principles electronic structure calculations within a gradient corrected density functional formalism have been carried out to investigate the electronic structure and magnetic properties of Pd-13 clusters. It is shown that a bilayer ground-state structure that can be regarded as a relaxed bulk fragment is most compatible with the experimental results from Stern-Gerlach measurements. An icosahedral structure, considered to be the ground state in numerous previous studies, is shown to be around 0.14 eV above the ground state. A detailed analysis of the molecular orbitals reveals the near degeneracy of the bilayer or icosahedral structures is rooted in the stabilization by p- or d-like cluster orbitals. The importance of low-lying spin states in controlling the electronic and magnetic properties of the cluster is highlighted.
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