论文标题
在t = 0、100和200 K中，在固体二氧化碳的空缺中添加了空置壁的第三个邻居分子的构型，并在固体二氧化碳的空位中添加了二氧化碳分子。
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
论文作者
论文摘要
空缺壁上的分子的构型，该构成是通过删除中央和第二个和第二个最近的邻邻（NN）分子与PA3结构的固体分子形成的，该分子是通过T = 0、100和200 K的Monte Carlo Simulation Technique计算的，以及P = 1 b = 1 bar的蒙特卡洛模拟技术。发现分子与不受干扰的坐标的分子中心中心和方向坐标的偏差都在晶体的身体对角线轴上具有三倍的对称性。还发现，最初放置在空缺中心的单个二氧化碳分子在靠近空位壁的位置稳定。本文是Arxiv的延续：1711.04976 [COND-MAT.MTRL-SCI]（2017）和ARXIV：1809.04291 [COND-MAT.MTRL-SCI]（2018）。
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).
