Empirical potentials for C[sbnd]Si[sbnd]H systems with application to C60interactions with Si crystal surfaces
- 1 December 1996
- journal article
- research article
- Published by Taylor & Francis in Philosophical Magazine A
- Vol. 74 (6) , 1439-1466
- https://doi.org/10.1080/01418619608240734
Abstract
A semiempirical potential is developed for modelling both the chemistry and the bulk properties of C[sbnd]Si[sbnd]H systems based on the Tersoff formulation. The potentials are compared with the known energetics of small Si[sbnd]H[sbnd]C clusters with good results. The potential is used to investigate the interaction of Ca with hydrogenated crystal surfaces in the energy range 100-250 eV. The simulations show that a wide variety of interactions is possible. The molecule can stick on the surface either directly or by bouncing across the surface. Reflection from the surface is also possible.Keywords
This publication has 25 references indexed in Scilit:
- Empirical interatomic potential for Si-H interactionsPhysical Review B, 1995
- Energetic fullerene interactions with Si crystal surfacesModelling and Simulation in Materials Science and Engineering, 1994
- Energetic fullerene interactions with a graphite surfaceProceedings of the Royal Society of London. Series A: Mathematical and Physical Sciences, 1993
- Erratum: Empirical potential for hydrocarbons for use in simulating the chemical vapor deposition of diamond filmsPhysical Review B, 1992
- Structure of Si(100)H: Dependence on the H chemical potentialPhysical Review B, 1991
- Empirical potential for hydrocarbons for use in simulating the chemical vapor deposition of diamond filmsPhysical Review B, 1990
- Carbon defects and defect reactions in siliconPhysical Review Letters, 1990
- keV particle bombardment of semiconductors: A molecular-dynamics simulationPhysical Review B, 1989
- Modeling solid-state chemistry: Interatomic potentials for multicomponent systemsPhysical Review B, 1989
- Molecular dynamics with coupling to an external bathThe Journal of Chemical Physics, 1984