Density Functional Theory Study of the Interaction of 2-Mercaptobenzimidazole and Gold, Palladium and Nickel atoms

摘要

The purpose of this work is to study the adsorption of 2-Mercaptobenzimidazole on three differenttypes of atoms: gold, palladium and nickel. The Density Functional Theory Study (DFT) calculationswere performed on 2-Mercaptobenzimidazole (2MBI) and three complexes: 2- Mercaptobenzimidazole-gold atom (2MBI-Au), 2-Mercaptobenzimidazole-palladium atom (2MBI-Pd)and 2-Mercaptobenzimidazole-nickel atom (2MBI-Ni).The quantum chemical parameters of 2MBI andthe complexes: 2MBI-Au, 2MBI-Pd and 2MBI-Ni, have been calculated. The considered quantumchemical parameters are: lengths bonds, angles bonds, optimization energy, binding energy, Mullikenatomic charges, energies of highest occupied molecular orbital (EHOMO), the lowest unoccupiedmolecular orbital (ELUMO), the energy difference (E) between ELUMO and EHOMO, chemical hardness and the dipole moment . The complexation of 2MBI with Au, Pd and Ni atoms modifies the quantumchemical parameters of the organic molecule. This study reveals that gold atom bonds with 2MBImolecule via sulfur atom, however, the palladium and nickel atoms bond with 2MBI molecule vianitrogen atom. The results of the present work give a new insight on self assembly of 2- Mercaptobenzimidazole molecules at metal surface and provide significant information forfundamental and applied electrochemistry.