Configurations of the third nearest-neighbor molecules forming a vacancy wall and an addition of a CO2 molecule in the vacancy of solid CO2 at T = 0, 100, and 200 K studied by Monte Carlo simulation technique

TL;DR

This study uses Monte Carlo simulations to analyze the molecular configurations around vacancies in solid CO2 at different temperatures, revealing symmetry patterns and the stabilization of CO2 molecules near vacancy walls.

Contribution

It provides detailed insights into vacancy wall configurations and CO2 molecule behavior in solid CO2, extending previous simulation studies.

Findings

Deviations of molecules show three-fold symmetry.

A CO2 molecule stabilizes near the vacancy wall.

Configurations depend on temperature and vacancy structure.

Abstract

Configurations of the molecules on the wall of a vacancy, formed by removing a central and its first and second nearest-neighbor (NN) molecules in solid CO2 with the Pa3 structure, were calculated by the Monte Carlo simulation technique at T = 0, 100, and 200 K and a nominal pressure of P = 1 bar. It was found that the deviations of both the center-of-mass and the orientational coordinates of the molecules from the unperturbed coordinates had a three-fold symmetry about a body diagonal axis of the crystal. It was also found that a single CO2 molecule, initially placed in the center of the vacancy, was stabilized at a position close to the vacancy wall. This paper is a continuation of arXiv:1711.04976 [cond-mat.mtrl-sci] (2017) and arXiv:1809.04291 [cond-mat.mtrl-sci] (2018).