التفاصيل البيبلوغرافية
| العنوان: |
Density functional calculations on 13-atom Pd12M (M = Sc Ni) bimetallic clusters. |
| المؤلفون: |
Tang Chun-Mei1 tcmnj@163.com, Chen Sheng-Wei1, Zhu Wei-Hua1, Tao Cheng-Jun1, Zhang Ai-Mei1, Gong Jiang-Feng1, Zou Hua1, Liu Ming-Yi1, Zhu Feng1 |
| المصدر: |
Chinese Physics B. Nov2012, Vol. 21 Issue 11, p1-5. 5p. |
| مصطلحات موضوعية: |
*ATOMS, *PALLADIUM, *DENSITY functionals, *BIMETALLIC catalysts, *ELECTRONIC structure, *TRANSITION metals, *MAGNETIC properties, *DOPED semiconductors |
| مستخلص: |
The geometric structures, electronic and magnetic properties of the 3d transition metal doped clusters Pd12M (M = Sc-Ni) are studied using the semi-core pseudopots density functional theory. The groundstate geometric structure of the Pd12M cluster is probably of pseudoicosahedron. The Ih-Pd12M cluster has the most thermodynamic stability in five different symmetric isomers. The energy gap shows that Pd12M cluster is partly metallic. Both the absolutely predominant metal bond and very weak covalent bond might exist in the Pd12M cluster. The magnetic moment of Pd12M varies from 0 to 5 µB, implying that it has a potential application in new nanomaterials with tunable magnetic properties. [ABSTRACT FROM AUTHOR] |
| قاعدة البيانات: |
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