Laura Arango-Tabares¹, Julian D. Correa², Olga Lopez-Acevedo^1*

1 Biophysics of Tropical Diseases Max Planck Tandem Group, Universidad de Antioquia UdeA, Medellin, Colombia

2 Facultad de Ciencias Basicas, Universidad de Medellin, Medellin, Colombia

* Corresponding authors emails: olga.lopeza@udea.edu.co

DOI10.24435/materialscloud:mb-da [version v1]

Publication date: Apr 17, 2025

How to cite this record

Laura Arango-Tabares, Julian D. Correa, Olga Lopez-Acevedo, Comparative study of defects in graphene flake grown on amorphous and crystalline copper surfaces, Materials Cloud Archive 2025.61 (2025), https://doi.org/10.24435/materialscloud:mb-da

Description

We performed a computational study using Density Functional Theory calculations on a copper-graphene system. A global minima search was performed using the Minima Hopping algorithm to find multiple graphene isomers that can appear on different substrates. As a model of copper substrate, we used a 112 copper atom cluster and as a model of graphene flake, we used 40 carbon atoms on top of the copper surface. The system was placed in vacuum to guarantee no interaction between images. The dataset contains coordinates of graphene flake isomers on crystalline and amorphous Cu substrates.

Materials Cloud sections using this data

Files

File name	Size	Description
Minima_Hopping_configurations.zip MD5md5:4cc3b556a7794c8d3d5d1f9b0b3df2fc	38.4 KiB	Coordinates in xyz format of all configurations output of the search algorithm.

License

Files and data are licensed under the terms of the following license: Creative Commons Attribution 4.0 International.
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External references

Keywords

Graphene density-functional theory graphene growth metal substrate copper