Computer Modeling of Lithium Intercalation and Deintercalation in a Silicene Channel

被引：6

作者：

Galashev, A. E. ^{[1
]}

Ivanichkina, K. A. ^{[1
]}

机构：

[1] Russian Acad Sci, Ural Branch, Inst High Temp Electrochem, Ekaterinburg 620137, Russia

来源：

RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY A | 2019年 / 93卷 / 04期

基金：

俄罗斯科学基金会;

关键词：

deintercalation; intercalation; lithium; self-diffusion; silicene; GRAPHENE; ION; STABILITY; AG(111); FILMS;

D O I：

10.1134/S0036024419040137

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The sequential intercalation/deintercalation of Li+ in a silicene channel was studied by molecular dynamics. The maximum density of 0.063 Li atoms per 1 Si atom in the channel was achieved when the slit volume increased by 24%. A flat 13-atomic lithium cluster was found to form at an early stage of intercalation, which was destroyed further during the process. The character of the motion of the Li+ ion during the cycling was analyzed. The self-diffusion coefficients of lithium atoms in both processes were determined. The number of Li atoms leaving the channel and their residence time in the channel after the appearance of the next ion during deintercalation in the system was determined.

引用

页码：765 / 769

页数：5

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