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Journal of Nanomaterials
Volume 2016, Article ID 8429510, 6 pages
Research Article

Properties of the Free-Standing Two-Dimensional Copper Monolayer

1School of Chemistry and Chemical Engineering, Huazhong University of Science and Technology, Wuhan 430074, China
2Bremen Center for Computational Materials Science, University of Bremen, Am Falturm 1, 28359 Bremen, Germany
3Department of Physics, University of Minnesota, 116 Church St., SE, Minneapolis, MN 55416, USA

Received 8 March 2016; Accepted 8 September 2016

Academic Editor: Giuseppe Compagnini

Copyright © 2016 Li-Ming Yang et al. This is an open access article distributed under the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.


We use density functional theory to study a free-standing 2D copper monolayer. We find that the Cu monolayer is stable in 15 ps ab initio molecular dynamics simulations up to 1200 K. Due to the smaller number of bonds per atom in the 2D layer compared to the 3D bulk, we observe a significantly enhanced energy per bond (0.92 versus 0.58 eV/bond). This is similar to the increase in bond strength going from 3D diamond to 2D graphene. We predict various properties of this material, including band structure and density of states. The free-standing 2D Cu monolayer is hexagonal close packed and is the global minimum structure. One valence electron from each atom is delocalized and is donated into a 2D nearly free electron gas.