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.
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.
出处
《物理化学学报》
SCIE
CAS
CSCD
北大核心
2009年第8期1485-1489,共5页
Acta Physico-Chimica Sinica
基金
国家重点基础研究发展计划(973项目)(2006CB921502)
中国科学院百人计划
国家自然科学基金(50602007)
中国科学院知识创新工程(KJCX2-YW-M04)资助~~
关键词
扫描隧道显微镜
吸附位
单分子
共吸附
密度泛函理论
Scanning tunneling microscopy
Adsorption site
Single molecule
Co-adsorption
Density functional theory
