Role of heteroatoms in the adsorption of thiazole on Cu (1 1 1) surface: First principles study

Abstract

In the N-head manner the interaction between the thiazole and the Cu surface is stronger compared to the S-head manner. Chemisorptive bond is formed in the N-head manner while for the S-head manner only physisorptive interaction is observed. In the N-head manner the HOMO-1 plays the most important role in the σ-type bonding between the thiazole and the Cu atom as compared to the weak interaction with both σ- and π-character in the S-head manner.