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Condens. Matter 2016, 1(1), 1; doi:10.3390/condmat1010001

Computational Study of Quasi-2D Liquid State in Free Standing Platinum, Silver, Gold, and Copper Monolayers

1
School of Chemistry and Chemical Engineering, Huazhong University of Science and Technology, Wuhan 430074, China
2
Division of Nutritional Sciences, Cornell University, 339 Savage Hall, Ithaca, NY 14853, USA
3
Department of Physics, University of Minnesota, 115 Union St., SE, Minneapolis, MN 55416, USA
Dedicated to Prof. Thomas Frauenheim on the occasion of his 65th birthday.
*
Authors to whom correspondence should be addressed.
Academic Editor: Annette Bussmann-Holder
Received: 3 November 2015 / Revised: 29 December 2015 / Accepted: 13 February 2016 / Published: 2 March 2016
View Full-Text   |   Download PDF [2778 KB, uploaded 2 March 2016]   |  

Abstract

Recently, freestanding atomically thick Fe metal patches up to 10 atoms wide have been fabricated experimentally in tiny pores in graphene. This concept can be extended conceptually to extended freestanding monolayers. We have therefore performed ab initio molecular dynamics simulations to evaluate the early melting stages of platinum, silver, gold, and copper freestanding metal monolayers. Our calculations show that all four freestanding monolayers will form quasi-2D liquid layers with significant out-of-plane motion and diffusion in the plane. Remarkably, we observe a 4% reduction in the Pt most likely bond length as the system enters the liquid state at 2400 K (and a lower effective spring constant), compared to the system at 1200 and 1800 K. We attribute this to the reduced average number of bonds per atom in the Pt liquid state. We used the highly accurate and reliable Density Functional Theory (DFT-D) method that includes dispersion corrections. These liquid states are found at temperatures of 2400 K, 1050 K, 1600 K, and 1400 K for platinum, silver, gold, and copper respectively. The pair correlation function drops in the liquid state, while the bond orientation order parameter is reduced to a lesser degree. Movies of the simulations can be viewed online (see Supplementary Material). View Full-Text
Keywords: 2-D melting; molecular dynamics; density functional theory; 2-D liquid 2-D melting; molecular dynamics; density functional theory; 2-D liquid
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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. (CC BY 4.0).

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MDPI and ACS Style

Yang, L.-M.; Ganz, A.B.; Dornfeld, M.; Ganz, E. Computational Study of Quasi-2D Liquid State in Free Standing Platinum, Silver, Gold, and Copper Monolayers. Condens. Matter 2016, 1, 1.

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