Modeling the interaction of hydrogen with silicon surfaces

SURFACE SCIENCE

卷:397

Article

Kohen, D ; Tully, JC ; Stillinger, FH

关键词: ab initio quantum chemical methods and calculations;    catalysis;    chemisorption;    density functional calculations;    hydrogen;    molecular dynamics simulations;    semiconducting surfaces;    silicon;   

DOI  :  10.1016/S0039-6028(97)00739-5

来源: Elsevier

【 摘 要 】

We have investigated the prospects for developing model potentials for use in classical simulation of structural and dynamical properties of Si surfaces interacting with hydrogen. The point of view adopted requires that only short-range two-atom and three-atom interactions appear, and that these component functions should be fully transferable between small-molecule gas phase species (e.g. SiH and H-2) and Si surfaces with arbitrary extent of hydrogenation. Using the silicon Stillinger-Webrr potential as a starring point and guide, a moderately successful set of such interaction functions was derived by non-linear parameter optimization. This set displays proper bonding geometries and valence saturation when applied to several hydride species of intermediate molecular weight (e.g. Si4H10 and Si10H16), and to dimerized Si(100) in various stages of hydrogenation. Molecular dynamics simulations show relatively large sticking probabilities for impinging H atoms at low incident energies, whereas H-2, at comparable energies experiences only non-sticking collisions, both roughly in agreement with experiment. Some shortcomings of the derived model have been identified, including deficient surface diffusion kinetics; however, possible improvement strategies have been identified. (C) 1998 Published by Elsevier Science B.V.

【 授权许可】

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