Ab-Initio Simulation Laboratory

Citation:

Chang, C. M., & Wei C. M. (2003).  Diffusion of an adsorbed Si atom on the Si(111)-(7x7) surface. Physical Review B. 67, 4., Jan, Number 3

Abstract:

We present first-principles calculations that provide a detailed diffusion picture of an adsorbed Si atom on the Si(111)-(7x7) surface. Several diffusion paths for the adsorbed Si atom are established by mapping out the total energy as a function of its positions on the surface. For diffusion between the faulted and unfaulted halves, the energy barriers range from 0.96 to 1.21 eV, while remarkable low-energy barriers from 0.3 to 0.7 eV are discovered within the faulted and unfaulted regions.

Notes:

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