Lattice dynamics of Ti3C2 and Ti3C2T2 (T =O, F, OH) monosheets by first-principles calculations and

• 作 者: TaoHu;JieminWang;HuiZhang;ZhaojinLi;MinminHu;XiaohuiWang;
• 机 构: Shenyang National Laboratory for Materials Science, Institute of Metal Research, Chinese Academy of
• 出 处: 1st International Conference on Computational Design and Sim
• 发表日期: 2015年期

　　We present a comparative study on static and dynamical properties of bare Ti3C2 and T-terminated Ti3C2T2 (T =O, F, OH) monosheets using density functional theory calculations.First, the crystal structures are optimized to be of trigonal configurations (P3ml), which are thermodynamically and dynamically stable.It is demonstrated that the terminations modulate the crystal structures through valence electron density redistribution of the atoms, particularly surface Ti (Ti2) in the monosheets.