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Structural Stabilities of Ordered Nb4 Clusters on the Cu(111) and Cu(100) Surfaces |
| WANG Xiao-Chun;ZHU Zi-Zhong |
| Department of Physics, and Institute of Theoretical Physics and Astrophysics, Xiamen University, Xiamen 361005 |
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| Cite this article: |
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WANG Xiao-Chun, ZHU Zi-Zhong 2007 Chin. Phys. Lett. 24 172-175 |
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Abstract Based on first-principles calculations, we show that very high-density periodic arrays of Nb4 clusters with both the tetrahedron and quadrangle configurations can be stably absorbed on the Cu(111) and Cu(100) surfaces, with the quadrangle configurations more stable than the tetrahedron ones. The strong covalent bonding between atoms within the Nb4 clusters contributes to the stability of Nb4 adsorptions on the Cu surfaces. The energy barriers for the tetrahedron to the quadrangle-Nb4 on Cu(111) and (100) are around 1.21eV and 0.94eV/cluster, respectively. The stable adsorption of high-density Nb4 on these surfaces should have important applications.
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| Keywords:
68.43.-h
36.40.Qv
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Published: 01 January 2007
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| PACS: |
68.43.-h
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(Chemisorption/physisorption: adsorbates on surfaces)
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36.40.Qv
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(Stability and fragmentation of clusters)
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