Aleksandra Dybeł1, Anjana Talapatra2, Janusz Pstruś1, Marcela E. Trybula1

1. Institute of Metallurgy and Materials Science, Polish Academy of Sciences, 30-059 Krakow, Poland

2. Materials Science and Technology Division, Los Alamos National Laboratory, Los Alamos, NM 87545, USA

a.dybel@imim.pl

Graphene is a 2D material with extraordinary properties, which make it interesting for application in broad areas[1]. Among all properties, mechanical properties are the unique one due to carbon atoms arranged in honeycomb lattice structure and sp2 hybridization. The π electrons, highly delocalized in the plane of graphene, are the cause of excellent electronic properties. The presence of structural defects violates symmetry of one-atom thick carbon layer, which influences its properties[2]. The structural defects are essential in chemical and electrochemical studies, where they act as preferential bonding sites for adsorption of atoms and molecules. Vacancy, impurity and topological defects are most commonly detected ones in graphene. Up to date, there is no way to obtain defect-free graphene in larger areas through experiment, and this phenomenon influences its properties[3]. The experimental techniques used to obtain graphene on a metal surface, allow usually to deposit more than a single layer [4].

In the line to our recent discoveries[5] providing a picture about the behaviour of Cu/graphene surface when reacting with liquid silver droplet, we considered herein two types of graphene ribbon edges: armchair and zigzag for graphene layers deposited onto a pure Cu (111) surface. We present temperature dependent behavior of structure and interfacial property studied performing DFT calculation and molecular dynamics simulations. To simulate the defects in the structure of graphene, discontinuities with different types of edges were inserted in each layer of graphene.

This investigation will allow understanding the structural transitions in graphene and the creation of newly-formed bonds between graphene sheets, and also will provide more realistic systems for future simulations, where the liquid metal droplet will be placed onto copper substrate covered with graphene.

Financial support from the National Science Centre Poland, project No 2018/29/B/ST8/02558

The Authors would like to thank the Academic Computer Centre CYFRONET AGH, Poland, for providing computer resources and technical assistance.

Literature:

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2 A. Eckmann, A. Felten, A. Mishchenko, L. Britnell, R. Krupke, K.S. Novoselov, and C. Casiraghi: Nano Lett., 2012, vol. 12, pp. 3925–30.

3 D.L. Duong, G.H. Han, S.M. Lee, F. Gunes, E.S. Kim, S.T. Kim, H. Kim, Q.H. Ta, K.P. So, S.J. Yoon, S.J. Chae, Y.W. Jo, M.H. Park, S.H. Chae, S.C. Lim, J.Y. Choi, and Y.H. Lee: Nature, 2012, vol. 490, pp. 235–9.

4 H.Q. Ta, D.J. Perello, D.L. Duong, G.H. Han, S. Gorantla, V.L. Nguyen, A. Bachmatiuk, S. V. Rotkin, Y.H. Lee, and M.H. Rümmeli: Nano Lett., 2016, vol. 16, pp. 6403–10.

5 A. Drewienkiewicz, A. Żydek, M.E. Trybula, and J. Pstruś: Nanomaterials, 2021, vol. 11, p. 1465.

Key Words: graphene, interphase, molecular dynamics, structure, nano, defects