Large scale quantum simulations: C_60 impacts on a semiconducting surface

TL;DR

This study uses large-scale quantum simulations to analyze how C_60 fullerenes interact with a reconstructed diamond surface, revealing impact regimes and mechanisms relevant for material deposition.

Contribution

It introduces a computational approach combining tight binding molecular dynamics with an O(N) method to simulate C_60 impacts on a semiconducting surface at an unprecedented scale.

Findings

Identification of three impact regimes based on incident energy.

Good agreement between simulations and experimental results.

Insights into the microscopic processes and reactivity during C_60 deposition.

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.