First principle calculations of benzotriazole adsorption onto clean Cu(1 1 1)

Abstract

The adsorption of benzotriazole (BTAH or C6N3H5) on a Cu(111) surface is investigated by using first principle density functional theory calculations (VASP). It is found that BTAH can be physisorbed (<0.1 eV) or weakly chemisorbed (∼0.43 eV) onto Cu(111), and the chemical bond is formed through nitrogen sp2 lone pairs. The weak chemisorption can be stabilized by reaction with neighboring protonphilic radicals, like OH−. Furthermore, the geometries and associated energies of intermolecular hydrogen bonds between adsorbates on Cu(111) are also calculated. A model of the first layer of BTAH/BTA− on Cu(111) surface is developed based on a hydrogen bond network structure.