Abstract

The processes of lithization/delithization in a flat slit-like pore formed from defective silicene sheets and located on a copper substrate are considered in a molecular dynamic (MD) simulation. Depending on the type of the defects (mono-, bi-, tri-, hexavacancies), such a pore can hold up to 67, 86, 60, and 23 lithium atoms during the entire MD calculation with the duration of up to 1 ns without being destroyed. As a result of the intercalation/deintercalation cycle, the structure of defective silicene changes, especially in the presence of tri- and hexavacancies. With the increase in the size of the defects, the mobility of the lithium atoms in the silicene pore also increases. The shape of the silicene sheets is not restored after delithization, and the volume of the space enclosed between them slightly changes. Effective use of silicene in lithium-ion batteries assumes that only mono- and bivacancies are present in its sheets.

中文翻译：

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锂原子在铜基底上平坦硅孔中的分子动力学行为

摘要

在分子动力学（MD）模拟中考虑了在由有缺陷的硅片形成并位于铜基板上的平坦狭缝状孔中进行的锂化/去石化过程。根据缺陷的类型（单，双，三，六空位），在整个MD计算过程中，此类孔最多可容纳67、86、60和23个锂原子，且持续时间最多为1 ns没有被摧毁。由于插层/脱嵌循环的结果，有缺陷的硅烯的结构发生了变化，特别是在存在三和六空位的情况下。随着缺陷尺寸的增加，硅原子在硅气孔中的迁移率也增加。脱硅后硅片的形状不能恢复，并且包围它们之间的空间的体积略有变化。