Calculating the free energy of 2D materials on substrates

Abstract

A method was developed to calculate the free energy of 2D materials on substrates and was demonstrated by the system of graphene and γ-graphyne on copper substrate. The method works at least 3 orders faster than state-of-the-art algorithms, and the accuracy was tested by molecular dynamics simulations, showing that the precision for calculations of the internal energy achieves up to 0.03% in a temperature range from 100 to 1300K. As expected, the calculated the free energy of a graphene sheet on Cu (111) or Ni (111) surface in a temperature range up to 3000K is always smaller than the one of a γ-graphyne sheet with the same number of C atoms, which is consistent with the fact that growth of graphene on the substrates is much easier than γ-graphyne.

16 pages, 4 figures

References in corpus (5)

• Electric Field Effect in Atomically Thin Carbon Films
• Control and Characterization of Individual Grains and Grain Boundaries in Graphene Grown by Chemical Vapor Deposition
• Valley-Polarized Metals and Quantum Anomalous Hall Effect in Silicene
• Visibility of dichalcogenide nanolayers
• High quality monolayer graphene synthesized by resistive heating cold wall chemical vapour deposition

Cited by in corpus (3)

• Pressure-induced structural phase transition of vanadium: A revisit from the perspective of ensemble theory
• Pressure-induced structural phase transitions of zirconium: An ab initio study based on statistical ensemble theory
• An \emph{ab initio} study of structural phase transitions of crystalline aluminum under ultrahigh pressures based on ensemble theory