Low-energy structures of a monolayer of octadecanethiol self-assembled on Au(111)
Low-energy structures of a monolayer of octadecanethiol self-assembled on Au(111)
复制标题
Au(111)上单层十八烷硫醇自组装的低能结构
作者：
A. Pertsin;M. Grunze
采用随机全局搜索和静态能量最小化的方法，探索了十八碳硫醇在Au(111)表面自组装的单层分子的构型空间。在计算硫头基团与金表面的相互作用时，尝试了四种不同的力场，包括用从头算量子化学数据拟合出的力场。计算表明，烷硫醇/金单分子膜体系的低能极小值比以前的计算机模拟结果要丰富得多。详细描述和讨论了基态在1千卡/摩尔范围内的稳定单层结构。
The methods of stochastic global search and static energy minimization are employed to explore the configurational space of a monolayer of octadecanethiol, CHsCCHglnSH, self-assembled on Au (111). In the calculation of the interaction of the sulfur head group with the gold surface, four different force fields are tried, including the ones fitted to ab initio quantum chemical data. The calculations show that the alkanethiol/gold monolayer system is much richer in low-energy minima than it was found in the previous computer simulations. The stable monolayer structures within 1 kcal/mol of the ground state are described and discussed in detail.