Application of the extended Brenner potential to the Si(111)7 × 7:H system I : cluster calculations

Abstract Previous work has shown that the extended Brenner potential provides a good description of the Si(111)7×7 surface and Si–H molecules. In this paper, we employ this empirical potential to study the interaction of atomic hydrogen with the Si(111)7×7 surface. Energy curves for a single hydrogen atom chemisorbed above the adatom and rest atom sites of the Si(111)7×7 surface, and the various equilibrium structures and binding energies of the hydrogen chemisorbed Si(111)7×7 surface, have been determined. These empirical potential calculations have been performed using both small and large clusters of atoms. Comparison of the results with previous ab initio Hartree–Fock/density functional theory calculations shows that the extended Brenner potential provides a good representation of the Si(111)7×7:H system.

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