Transition state theory description of surface self-diffusion: Comparison with classical trajectory results
Authors:
- 1 June 1984
- journal article
- conference paper
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 80 (11) , 5832-5838
Abstract
We have computed the surface self‐diffusion constants on four different crystal faces [fcc(111), fcc(100), bcc(110), and bcc(211)] using classical transition state theory methods. These results can be compared directly with previous classical‐trajectory results which used the same Lennard‐Jones 6‐12 potential and template model; the agreement is good, though dynamical effects are evident for the fcc(111) and bcc(110) surfaces. Implications are discussed for low‐temperature diffusion studies, which are inaccessible to direct molecular dynamics, and the use of ab initio potentials rather than approximate pairwise potentials.Keywords
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