Role of heteroatoms in the adsorption of thiazole on Cu (1 1 1) surface: First principles study
Source abstract
Abstract
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.
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OpenAlex topics: Molecular Junctions and Nanostructures · Semiconductor materials and interfaces · Surface and Thin Film Phenomena
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