Linear-scaling self-consistent field theory based molecular dynamics: application to C60buckyballs colliding with graphite

Richters D, Kühne TD (2018)

Publication Type: Journal article

Publication year: 2018

Journal

Molecular Simulation Taylor & Francis: STM, Behavioural Science and Public Health Titles / Taylor & Francis

Book Volume: 44

Pages Range: 1380-1386

Journal Issue: 17

DOI: 10.1080/08927022.2018.1511899

Abstract

In this work, we investigate the collision of a C60 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 sticks to the topmost graphene layer. These outcomes are in stark contrast to previous simulations using empirical interaction potentials, but in very good agreement with experimental measurements.

Involved external institutions

Johannes Gutenberg-Universität Mainz (JGU) DE Germany (DE) Universität Paderborn DE Germany (DE)

How to cite

APA:

Richters, D., & Kühne, T.D. (2018). Linear-scaling self-consistent field theory based molecular dynamics: application to C60buckyballs colliding with graphite. Molecular Simulation, 44(17), 1380-1386. https://doi.org/10.1080/08927022.2018.1511899

MLA:

Richters, Dorothee, and Thomas D. Kühne. "Linear-scaling self-consistent field theory based molecular dynamics: application to C60buckyballs colliding with graphite." Molecular Simulation 44.17 (2018): 1380-1386.

BibTeX: Download