| Structural Stabilities of Ordered Arrays of Nb4 Clusters on NaCI（IO0） Surface |
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| 作者姓名： | 王晓春 张建华 文玉华 朱梓忠 |
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| 作者单位： | [1]Department of Physics and Institute of Theoretical Physics and Astrophysics, Xiamen University, Xiamen 361005 [2]Department of Mechanical Engineering, University of Colorado at Boulder, Boulder, Colorado 80309-0427, USA |
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| 基金项目： | Supported by the National Natural Science Foundation of China under Grant No 10774124. |
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| 摘 要： | Adsorption of ordered （2 × 2） arrays of Nb4 clusters on the insulating surface of NaCI（100） is studied by the first-principles calculations within the density functional theory. The calculations on the relaxed geometries and cohesive energies show that both the tetrahedron and quadrangle-Nb4 can be stably adsorbed on this substrate, which may have important applications. The adsorption of quadrangle-Nb4 on the NaCl（100） surface is more stable than that of tetrahedron-Nb4. Both the Nb4 clusters studied and a single Nb atom prefer the top site of the Cl atom in the NaCl（100） surface. Electronic structure analysis suggests that the interactions between the Nb4 clusters and the substrate are weak.
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| 关 键 词： | 结构有序阵列 稳定性 铌 氯化钠 第一性原理计算 密度泛函理论 |
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