First principle calculations of benzotriazole adsorption onto clean Cu(111)

The adsorption of benzotriazole (BTAH or C6N3H5) on a Cu(1 1 1) 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 (similar to0.43 eV) onto Cu(1 1 1), and the chemical bond is formed through nitrogen sp(2) 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(1 1 1) are also calculated. A model of the first layer of BTAH/BTA(-) on Cu(1 1 1) surface is developed based on a hydrogen bond network structure. (C) 2003 Elsevier Science B.V. All rights reserved.