Ab initio Study of the Si Adsorption on Mo(110)

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The energetics and the electronic structure of the Si/Mo(110) surface have been investigated using density functional theory calculations based on the generalized gradient approximation. The calculated potential energy surface for a single Si adatom reveals that a hollow site is favored for the adsorption of Si on Mo(110). The energy barrier for hopping between the hollow sites is located at the bridge site and is found to be 0.64 eV. The electron density plot indicates that four Mo-Si covalent bonds were formed around the Si atom at the hollow site. According to the surface formation energy for different Si coverage, 1 ML Si/Mo(110)−p(1× 1) is energetically favorable for a Si-rich environment. For the Si-poor case, the clean Mo(110) surface is the most stable structure.

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