This title appears in the Scientific Report :
2018
Please use the identifier:
http://hdl.handle.net/2128/18565 in citations.
Linear-Scaling Self-Consistent Field Theory Based Molecular Dynamics: Application to C$_{60}$-Buckyballs Colliding with Graphite
Linear-Scaling Self-Consistent Field Theory Based Molecular Dynamics: Application to C$_{60}$-Buckyballs Colliding with Graphite
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 gran...
Saved in:
Personal Name(s): | Richters, D. (Corresponding author) |
---|---|
Kühne, T. D. (Corresponding author) | |
Contributing Institute: |
John von Neumann - Institut für Computing; NIC |
Published in: |
NIC Symposium 2018 |
Imprint: |
Jülich
Forschungszentrum Jülich GmbH, Zentralbibliothek
2018
|
Physical Description: |
155 - 164 |
Conference: | NIC Symposium 2018, Jülich (Germany), 2018-02-22 - 2018-02-23 |
Document Type: |
Contribution to a book Contribution to a conference proceedings |
Research Program: |
ohne Topic |
Series Title: |
NIC Series
49 |
Link: |
OpenAccess OpenAccess |
Publikationsportal JuSER |
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. |