摘要
通过分子力学和分子动力学模拟,对我们已发表的苯硫醇在Au(100)上吸附的扫描隧道显微镜结果进行了模拟.根据STM结果,苯硫醇在Au(100)表面形成(2～(1/2)×5～(1/2))的结构,最小重复单元为Au(100)-(2～(1/2)×5～(1/2))的-1BT.分子模拟结果表明,BT分子之间存在相互作用,导致邻近的BT分子方向发生变化.如果考虑分子方向的变化,得到的最小重复单元应该是Au(100)-(2～(1/2)×32～(1/2))-2BT.(2～(1/2)×5～(1/2))的结构是一个平行四边形,相邻两边的夹角为75°或105°;(2×3 2)结构是一个矩形,相邻两边的夹角为90°.在重复单元Au(100)-(2～(1/2)×5～(1/2))的-1BT和Au(100)-(2～(1/2)×32～(1/2))-2BT中,苯硫醇的覆盖度都是0.33.通过分子模拟结果与STM实验结果的比较,证明分子模拟结果可以作为实验的一种重要补充,有助于进一步揭示金属表面缓蚀功能膜自组装的机理.
Molecular mechanics and molecular dynamics were used to simulate the STM result of adsorption of benzenethiol（BT） on Au（100）.The STM result showed that adsorption structure of BT on Au（100） was （√2×√5） and the smallest repeated cell was Au（100）-（√2×√5）-1BT.Molecular simulation result suggested that the interaction between the adjacent BT molecules lead to that the orientation of the adjacent BT molecules varied and the smallest repeated cell should be Au（100）-（√2×3√2）-2BT.（√2×√5） is a parallelogram and included angle is 75° or 105°;（√2×3√2） is a rectangle and included angle is 90°.The coverage of BT molecules in two repeat cells,Au（100）-（√2×√5）-1BT and Au（100）-（√2×3√2）-2B,are both 0.33.The comparison between the molecular simulation result and STM result proves that the molecular simulation result is an important complement to experiment result.
出处
《山东教育学院学报》
2010年第6期33-38,共6页
Journal of Shandong Education Institute
基金
山东省优秀中青年科学家科研奖励基金资助项目(批准号2008BS04031)
