二苯硫分子自组装单层膜的原子结构

Atomic Structure of Self-Assembled BPT Molecular Monolayer

摘要: 利用第一性原理研究了二苯硫单分子、一维分子链和分子单层膜的原子结构。CASTEP计算显示二苯硫单分子中两个苯环面的夹角为40度。二苯硫一维分子链由一系列略倾斜的二苯硫分子平行组成，其分子间距为0.37 nm；许多分子链平行错位组成二苯硫分子单层膜，分子链间距为0.66 nm。二苯硫分子单层膜的能量比单分子的能量低了0.146 eV，这说明分子单层膜的结构稳定，这是一个分子自组装过程。

Abstract: The first-principle technique has been employed to determine the atom structure of 1,1’-biphenyl-4-thiol (BPT), the molecular chain and the monolayer. CASTEP calculation shows the angle between two benzene planes is 40˚. The molecular chain of BPT consists of many parallel and tipsy molecules, and the distance between the neighbor mo- lecules is 0.37 nm. The monolayer of BPT is composed of many parallel and dislocated molecular chains, and the distance between the neighbor molecular chains is 0.66 nm. The energy interval between the monolayer and the single BPT molecule is 0.146 eV, it means the structure of the monolayer is stable. It is a self-assemble system.