Benzotriazole adsorption on Cu 2O(111) surfaces: A first-principles study

Yong Jiang, James Adams, Donghai Sun

Research output: Contribution to journalArticlepeer-review

62 Scopus citations


The adsorption of benzotriazole (BTAH) on Cu 2O(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 Cu 2U(111) by forming a chemical bond with a surface copper atom through nitrogen sp 2 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-d z2sp z σ-donation and a relatively weak d yz → 6π* back-donation. Vibration calculations were carried out to predict the BTAH-Cu 2O 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 agreement with an experimentally observed Raman peak of 240 cm -1.

Original languageEnglish (US)
Pages (from-to)12851-12857
Number of pages7
JournalJournal of Physical Chemistry B
Issue number34
StatePublished - Aug 26 2004

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Surfaces, Coatings and Films
  • Materials Chemistry


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