Growth of two-dimensional Au patches in graphene pores: A density-functional study
Antikainen, S., & Koskinen, P. (2017). Growth of two-dimensional Au patches in graphene pores: A density-functional study. Computational Materials Science, 131(April), 120-125. https://doi.org/10.1016/j.commatsci.2017.01.031
Published inComputational Materials Science
© 2017 Elsevier B.V. This is a final draft version of an article whose final and definitive form has been published by Elsevier. Published in this repository with the kind permission of the publisher.
Inspired by recent studies of various two-dimensional (2D) metals such as Au, Fe and Ag, we study the growth of two-dimensional gold patches in graphene pores by density-functional theory. We find that at room temperature gold atoms diffuse readily on top of both graphene and two-dimensional gold with energy barriers less than 0.5 eV. Furthermore, gold atoms move without barriers from the top of graphene to its edge and from the top of 2D gold to its edge. The energy barriers are absent even at the interface of 2D gold and graphene, so that the gold atoms move effortlessly across the interface. We hope our demonstration for the propensity of diffusing gold atoms to grow 2D gold patches in graphene pores will inspire the fabrication of these patches experimentally.
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