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

• Published in: Surface science 2000-01, Vol.444 (1-3), p.123-139
• Main Authors: Que, Jian-Zhong, Radny, M.W., Smith, P.V., Dyson, A.J.
• Format: Article
• Language: English
• Subjects: Adsorption and desorption kinetics; evaporation and condensation; Brenner potential; Chemisorption; Condensed matter: structure, mechanical and thermal properties; Exact sciences and technology; HF/DFT; Hydrogen; Molecular dynamics; Physics; Si7×7 surface; Silicon; Si–H interaction; Solid-fluid interfaces; Surfaces and interfaces; thin films and whiskers (structure and nonelectronic properties)
• ISSN: 0039-6028; 1879-2758
• DOI: 10.1016/S0039-6028(99)00994-2

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.