Commensurate-incommensurate solid transition in the $^4$He monolayer on $\gamma$-graphyne

TL;DR

This study uses path-integral Monte Carlo simulations to explore how $^4$He atoms adsorb and form various solid structures on $ ext{γ}$-graphyne, revealing layer-by-layer growth and different commensurate phases.

Contribution

It provides the first detailed simulation-based analysis of $^4$He monolayer structures and phase transitions on $ ext{γ}$-graphyne surface.

Findings

$^4$He does not permeate $ ext{γ}$-graphyne surface.

Layer-by-layer growth of $^4$He observed.

Multiple commensurate solid structures identified at different coverages.

Abstract

Path-integral Monte Carlo calculations have been performed to study the $^4$He adsorption on $\gamma$-graphyne, a planar network of benzene rings connected by acetylene bonds. Assuming the $^4$He-substrate interaction described by a pairwise sum of empirical $^4$He-carbon interatomic potentials, we find that unlike $\alpha$-graphyne, a single sheet of $\gamma$-graphyne is not permeable to $^4$He atoms in spite of its large surface area. One-dimensional density distributions computed as a function of the distance from the graphyne surface reveal a layer-by-layer growth of $^4$He atoms. A partially-filled $^4$He monolayer is found to exhibit different commensurate solid structures depending on the helium coverage; it shows a C$_{2/3}$ commensurate structure at an areal density of 0.0491\AA$^{-2}$, a C$_{3/3}$ structure at 0.0736\AA$^{-2}$, and a C$_{4/3}$ structure at 0.0982\AA$^{-2}$. While the promotion to the second layer starts beyond the C$_{4/3}$ helium coverage, the first $^4$He layer is found to form an incommensurate triangular solid when compressed with the development of the second layer.