Simulations of submonolayer Xe on Pt$(111)$: the case for a chaotic low temperature phase

TL;DR

This study uses molecular dynamics simulations to explore the structure and thermodynamics of xenon monolayers on platinum, revealing evidence of a chaotic low-temperature phase with long-lived meta-stable states and irregular domain walls.

Contribution

It provides the first simulation-based evidence of a chaotic-like low-temperature phase in xenon on platinum, challenging previous assumptions of a striped incommensurate phase.

Findings

Chaotic-like domain wall structures at low temperatures

Long-lived meta-stable states with pinned, irregular domain walls

Contradicts the standard striped incommensurate phase hypothesis

Abstract

Molecular Dynamics simulations are reported for the structural and thermodynamic properties of submonolayer xenon adsorbed on the $(111)$ surface of platinum for temperatures up to the (apparently incipient) triple point and beyond. While the motion of the atoms in the surface plane is treated with a standard two-dimensional molecular dynamics simulation, the model takes into consideration the thermal excitation of quantum states associated with surface-normal dynamics in an attempt to describe the apparent smoothing of the corrugation with increasing temperature. We examine the importance of this thermal smoothing to the relative stability of several observed and proposed low-temperature structures. Structure factor calculations are compared to experimental results in an attempt to determine the low temperature structure of this system. These calculations provide strong evidence that, at very low temperatures, the domain wall structure of a xenon monolayer adsorbed on a Pt$(111)$ substrate possesses a chaotic-like nature, exhibiting long-lived meta-stable states with pinned domain walls, these walls having narrow widths and irregular shapes. This result is contrary to the standard wisdom regarding this system, namely that the very low temperature phase of this system is a striped incommensurate phase. We present the case for further experimental investigation of this and similar systems as possible examples of chaotic low temperature phases in two dimensions.