First principle calculations of benzotriazole adsorption onto clean Cu(1 1 1)

Yong Jiang, James Adams

Research output: Contribution to journalArticlepeer-review

68 Scopus citations


The adsorption of benzotriazole (BTAH or C6N3H5) on a Cu(1 1 1) surface is investigated by using first principle density functional theory calculations (VASP). It is found that BTAH can be physisorbed (<0.1 eV) or weakly chemisorbed (∼0.43 eV) onto Cu(1 1 1), and the chemical bond is formed through nitrogen sp2 lone pairs. The weak chemisorption can be stabilized by reaction with neighboring protonphilic radicals, like OH-. Furthermore, the geometries and associated energies of intermolecular hydrogen bonds between adsorbates on Cu(1 1 1) are also calculated. A model of the first layer of BTAH/BTA- on Cu(1 1 1) surface is developed based on a hydrogen bond network structure.

Original languageEnglish (US)
Pages (from-to)428-442
Number of pages15
JournalSurface Science
Issue number3
StatePublished - Apr 10 2003


  • Ab initio quantum chemical methods and calculations
  • Aromatics
  • Chemisorption
  • Copper
  • Density functional calculations
  • Metallic surfaces
  • Physical adsorption

ASJC Scopus subject areas

  • Condensed Matter Physics
  • Surfaces and Interfaces
  • Surfaces, Coatings and Films
  • Materials Chemistry


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