Abstract
The adsorption of benzotriazole (BTAH) on Cu2O(111) was investigated with use of first-principles density functional theory calculations. Two possible adsorption structures were considered for both one-quarter and full adsorption coverage. We found that BTAH strongly chemisorbs (1.2−1.5 eV) onto Cu2O(111) by forming a chemical bond with a surface copper atom through nitrogen sp2 lone pairs, and a hydrogen bond with a surface oxygen atom through a C−H or N−H proton. The chemical interaction between the surface copper site and the molecule is the combined effect of a strong lone-pair → hybrid Cu-dz2spz σ-donation and a relatively weak dyz → 6π* back-donation. Vibration calculations were carried out to predict the BTAH−Cu2O stretching frequencies for both adsorption structures. The calculated stretching frequency (381 and 428 cm-1) could overlap with the BTAH benzene-ring torsion band. An estimate for the BTAH−Cu vibrational frequency (226 and 223.4 cm-1 for two adsorption modes, respectively) is in good agr...
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