Large scale quantum simulations: C_60 impacts on a semiconducting surface

Preprint

12 July 1994

preprint
Published by arXiv in arXiv

https://doi.org/10.48550/arXiv.cond-mat/9407053

Abstract

We present tight binding molecular dynamics simulations of C_60 collisions on the reconstructed diamond(111) surface, carried out with an O(N) method and with cells containing 1140 atoms. The results of our simulations are in very good agreement with experiments performed under the same impact conditions. Furthermore our calculations provide a detailed characterization of the microscopic processes occuring during the collision, and allow the identification of three impact regimes, as a function of the fullerene incident energy. Finally, the study of the reactivity between the cluster and the surface gives insight into the deposition mechanisms of C_60 on semiconducting substrates.

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All Related Versions

Version 1, 1994-07-12, ArXiv
Published version: Physical Review Letters, 73 (25), 3471.