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

Yong Jiang, James Adams

Research output: Contribution to journalArticle

53 Citations (Scopus)

Abstract

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
Volume529
Issue number3
DOIs
StatePublished - Apr 10 2003

Fingerprint

Hydrogen bonds
hydrogen bonds
Adsorption
adsorption
Chemical bonds
Adsorbates
Chemisorption
chemical bonds
chemisorption
Density functional theory
Nitrogen
density functional theory
nitrogen
Geometry
geometry
benzotriazole
energy
hydroxide ion

Keywords

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

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Condensed Matter Physics
  • Surfaces and Interfaces

Cite this

First principle calculations of benzotriazole adsorption onto clean Cu(1 1 1). / Jiang, Yong; Adams, James.

In: Surface Science, Vol. 529, No. 3, 10.04.2003, p. 428-442.

Research output: Contribution to journalArticle

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