Berlin 2018 – scientific programme

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O: Fachverband Oberflächenphysik

O 16: Heterogeneous Catalysis: Theory

O 16.8: Talk

Monday, March 12, 2018, 17:00–17:15, MA 141

Evaluation of the Density Functional based Tight Binding method for the study of graphene nucleation on Cu catalysts — •Juan Santiago Cingolani, Mattia Peluchetti, Mie Andersen, and Karsten Reuter — Chair of Theoretical Chemistry, Technische Universität München, Germany

Graphene nucleation on a liquid Cu surface has been shown to produce uniform monolayer continuous films [1] and thus has gained attention in recent years. Molecular dynamics (MD) simulations could provide insights into the processes involved, but the system sizes and timescales required lie outside of the scope of Density Functional Theory (DFT) methods. The Density Functional based Tight Binding (DFTB) method, which provides a significant speedup while retaining a reasonable accuracy, could prove to be a viable alternative. We evaluate the performance of a set of DFTB parameters developed by Li et al [2] by making a series of calculations on the interaction of C atoms on a Cu (111) surface and comparing these results with literature DFT data. We then benchmark selected snapshots from DFTB-driven MD simulations against DFT. Remarkably, reaction and activation energies for monomer diffusion and C-C nucleation are reproduced within 0.1 eV. While our results are promising, further benchmarks against experimental data need to be carried out to validate the use of DFTB in the study of graphene nucleation on molten Cu surfaces.

[1] L. Tan, M. Zeng, T. Zhang, L. Fu, Nanoscale 7, 9105 (2015)

[2] H.-B. Li, A. J. Page, C. Hettich, B. Aradi, C. Kohler, T. Frauenheim, S. Irle, K. Morokuma, Chem. Sci. 5, 3493 (2014)