Structural Stabilities of Ordered Arrays of Nb4 Clusters on NaCl(100) Surface |
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| Authors: | WANG Xiao-Chun ZHANG Jian-Hua WEN Yu-Hua ZHU Zi-Zhong |
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| Affiliation: | Department of Physics and Institute of Theoretical Physics and Astrophysics, Xiamen University, Xiamen 361005Department of Mechanical Engineering, University of Colorado at Boulder, Boulder, Colorado 80309-0427, USA |
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| Abstract: | Adsorption of ordered (2×2) arrays of Nb4 clusters on the insulating surface of NaCl(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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| Keywords: | 68 43 -h 36 40 Qv 68 43 Bc |
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