Electronic structures of (TATB)n(n = 1-4) and the interactions among TATB molecules are studied by density function and discrete variational (DFT-DVM) method.

• 用离散变分密度泛函方法(DFT-DVM)研究了(TATB)n,n=1-4的电子结构,讨论了TATB分子之间的相互用。