中文摘要：

采用扫描隧道显微镜（STM）和密度泛函理论（DFT）研究了78K时单个叔丁胺分子在Cu（111）表面的吸附位.我们提出以共吸附的一氧化碳3√（1/2）×3√（1/2）超结构为基底铜原子的标识方法,确定了低覆盖度的叔丁胺分子在Cu（111）表面的吸附位为顶位.而采用单个一氧化碳分子标识基底铜原子的位置,同样得出了叔丁胺分子的吸附位为顶位.此外,还采用DFT计算叔丁胺分子在Cu（111）表面的优势吸附构型.理论计算结果表明顶位吸附构型为能量最稳定的构型,与实验结果相吻合.

英文摘要：

Scanning tunneling microscopy （STM） and density functional theory （DFT） were used to investigate the adsorption sites of separable tert-butylamine （t-BA） molecules on a Cu（111） surface at 78 K. We developed a method that uses CO molecules on a co-adsorbed 3√（1/2）×3√（1/2） superstructure as markers for copper atoms on the surface lattice. This method revealed an on-top adsorption for t-BA on the Cu（111） surface. At low coverage, t-BA molecules preferentially adsorbed at the top sites of the Cu（111） surface and this was confirmed using a single CO molecule as a marker for a copper atom. DFT calculations were performed to study the most stable adsorption configuration of t-BA on the terrace of the Cu（111） surface at 78 K. Calculation results indicate that the top site is the most energetically preferred adsorption site for a single t-BA molecule on the terrace, which agrees well with the experimental results.