Large Scale Quantum Simulations: C60 Impacts on a Semiconducting Surface

Giulia Galli and Francesco Mauri
Phys. Rev. Lett. 73, 3471 – Published 19 December 1994
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Abstract

We present tight binding molecular dynamics simulations of C60 impacts 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. Furthermore they provide a detailed characterization of the microscopic processes occurring during the collision and allow the identification of three impact regimes. Finally, the study of the reactivity between the cluster and the surface gives insight into the deposition mechanisms of C60 on semiconducting substrates.

  • Received 11 July 1994

DOI:https://doi.org/10.1103/PhysRevLett.73.3471

©1994 American Physical Society

Authors & Affiliations

Giulia Galli and Francesco Mauri

  • Institut Romand de Recherche Numérique en Physique des Matériaux (IRRMA), INR-Ecublens, CH-1015 Lausanne, Switzerland

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Vol. 73, Iss. 25 — 19 December 1994

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