The Tight-Binding Calculation Research of the Silicene Structure
Silicene is a single atomic layer of silicon thin film structure, its structure is similar to the graphene, the hexagonal lattice structure with pleats.In recent years it has aroused widespread concern because of its unique physical properties.In this paper, use the tight-binding method (DFTB) of density functional theory calculation of the variation of silicene structure and structural changes in the bond lengths and bond angles.The results show that for small sized silicene its structure is unstable and relatively large changes.With the increase of the size of silicene, the structure tends to be stable and some structures appear symmetric.When the difference between the X coordinate values of the left and right borders silicene initial structure reaches 38 (A), the structure is completely symmetrical on both sides.
Silicene structure Tight-binding(DFTB) Computer simulation Change regulation
Gen-zong Song Lin Zhang
Science College of Northeastern University, Shenyang 110819, China
国际会议
The 2016 China Functional Materials Technology and Industry Forum (2016中国国际功能材料大会暨第九届中国功能材料及其应用学术会议)
重庆
英文
289-293
2016-07-25（万方平台首次上网日期，不代表论文的发表时间）