Molecular Configurations Around Single Vacancy in Solid CO2 at 0, 100, and 200 K Studied by Monte Carlo Simulation

Abstract

The configurations of the molecules nearest to a single vacancy in solid CO2 were studied by the Metropolis Monte Carlo (MC) simulation at temperatures T = 0, 100, and 200 K. It was found that distorted orientational configurations at T = 0 and 100 K became uniform at 200 K. The MC simulation was useful to study the local configurations around the vacancy. This work is a continuation of a precedent paper, arXiv:1711.04976 [cond-mat.mtrl-sci] (2017).