Linear-Scaling Self-Consistent Field Theory Based Molecular Dynamics: Application to C$_{60}$-Buckyballs Colliding with Graphite
| Autor: | Richters, D., Kühne, T. D. |
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| Jazyk: | angličtina |
| Rok vydání: | 2018 |
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| Zdroj: | Jülich : Forschungszentrum Jülich GmbH, Zentralbibliothek, NIC Series 49, 155-164 (2018). NIC Symposium 2018 NIC Symposium 2018NIC Symposium 2018, Jülich, Germany, 2018-02-22-2018-02-23 |
| Popis: | In this work, we investigate the collision of a C$_{60}$ fullerene with graphite using large-scale molecular dynamics simulations, where the interatomic forces are computed “on-the-fly” by means of self-consistent tight-binding calculations. This method is based on an exact decomposition of the grand-canonical potential for independent fermions suitable for linear-scaling electronic structure calculations. We observe that at lower collision velocities, the buckyball is rebound from the graphite surface, but that starting from 50 km/s chemisorption processes are occurring that causes the buckyball to stick to the topmost graphene layer. |
| Databáze: | OpenAIRE |
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