On the Ground State of Pd13

详细信息    查看全文

• 作者：Andreas M. K枚ster ; Patrizia Calaminici ; Emilio Orgaz ; Debesh R. Roy ; Jos茅 Ulises Reveles ; Shiv N. Khanna
• 刊名：Journal of the American Chemical Society
• 出版年：2011
• 出版时间：August 10, 2011
• 年：2011
• 卷：133
• 期：31
• 页码：12192-12196
• 全文大小：759K
• 年卷期：v.133,no.31(August 10, 2011)
• ISSN：1520-5126

文摘

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 Pd₁₃ 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.