Abstract

The processes of lithization and delithization of a perfect and defective (containing monovacancies) silicene channel located on an Ni(111) substrate are studied in a molecular-dynamic (MD) experiment. It is shown that such a system can exist up to 1 ns in time without destruction. The limiting amount of lithium ions intercalated into the silicene channel modified by monovacancies is 20% higher than for a defect-free structure. At the same time, the silicene sheets are not destroyed and retain their integrity. The predominant observed arrangement of lithium atoms in the channel is above the centers of the hexagonal silicon rings. In the channel formed by perfect silicene, the lithium mobility coefficient is twice as high as in a defective structure. In general, nickel as a substrate for a silicene channel can be a promising material in terms of achieving high dynamic capacity of a silicene electrode for lithium-ion batteries.

中文翻译：

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石墨插层镍基体上两层硅的稳定性

摘要

在分子动力学（MD）实验中研究了位于Ni（111）衬底上的完美和有缺陷的（包含单空位）硅通道的晶化和脱晶过程。结果表明，这样的系统在不破坏的情况下最多可以存在1 ns的时间。插入到通过单空位修饰的硅通道中的锂离子的极限量比无缺陷结构的极限量高20％。同时，硅片不会被破坏并保持其完整性。观察到的通道中锂原子的主要排列在六边形硅环的中心上方。在由完美的硅形成的通道中，锂迁移率系数是缺陷结构中的两倍。一般来说，