Determination of the Adsorption Sites of tert-Butylamine Molecules on a Cu(111) Surface with a Co-Adsorbed CO Monolayer

作者：Chen Yu Min; Deng Ke; Qiu Xiao Hui^*; Wang Chen

来源：Acta Physico - Chimica Sinica, 2009, 25(8): 1485-1489.

• Scanning tunneling microscopy
• Adsorption site
• Single molecule
• Co-adsorption
• Density functional theory

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 root 3x root 3 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.

• 出版日期2009-8
• 单位国家纳米科学中心