Abstract
The first-principles calculations have been performed on the adsorption of tetrahedron- and rhombus- Nb 4 clusters on the Si ( 0 0 1 ) - ( 4 × 2 ) . The results show that both Nb 4 configurations can be stably adsorbed on the Si(0 0 1) surface, and the adsorption of bidimensional Nb 4 clusters is more stable than those of tetrahedron- Nb 4 . The energy barriers are very high which indicates that it is difficult for the Nb 4 clusters to diffuse. The work functions of the most stable adsorption sites decrease compared with that of the clean Si(0 0 1) surface, which demonstrates that the electronic charges transfer from the Nb 4 clusters to the Si(0 0 1) surface.
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