Scanning Tunneling Microscopy and Density Functional Theory Studies of Adatom-Involved Adsorption of Methylnitrene on Copper(110) Surface

In this study, we used scanning tunneling microscopy (STM) and density functional theory (DFT) to examine the bonding structure of CH3N adsorbed on the Cu(110) surface. A previous study [Chin. J. Phys.2005, 43, 212–218] shows the adsorbed CH3N aggregate to form a zigzag structure with a p(2 × 3) unit cell, without considering the possibility of adsorbate-induced surface reconstruction. Here, we propose a revised adsorption structure, with the key feature of bonding each CH3N with two Cu adatoms in a tetrahedral manner. Three structure models (double-row, dimer, and alternative-dimer) are examined by ab initio calculations. We find that the most energetically favorable model is the double-row model with CH3N bonding alternatingly along either side of double added rows from Cu adatoms.