金衬底上阴、阳离子型硫醇分子的量子化学计算

采用量子化学程序Gaussian98从头计算方法，对用做金衬底离子化的2—巯基乙基—二甲基氯化铵和3—巯基丙磺酸钠两种硫醇分子进行了全优化计算，得到了这两种化合物的平衡几何构型、基态能量、分子轨道组成和电荷分布等，并分析讨论了其分子轨道作用性质以及自由硫醇分子和金表面的相互作用．研究发现，表面分子基团带有大部分的净电荷，说明利用金与硫醇分子的自组装可实现金衬底的离子化。

Quantum chemical calculation of negative and positive ion type thioalcohol molecule on Au substrate

Two kinds of the thioalcohol molecule 2-dimethylaminoethanethiol hydrochloride and 3-mercapto-l-proppanesulfonic acid sodium salt used for ionization to the Au substrate have been studied thoroughly adopted by the quantum chemical program ab initio method from Gaussian 98 program. The equalization geometric configurations, ground state energy, composition of the molecular orbital, and charge distribution of these chemical compounds have been worked out. Action and property of the molecular orbital is analyzed, and interactions between the thioalcohol free molecule and the Au substrate are studied. It is found that the surface molecule base groups are adhered with most electrostatic charge. Ionization to the Au substrate is realized by the self-assembly of the Au molecule and the thioalcohol molecule.