Water adsorption on the GaN (101-0) nonpolar surface

Xiao Shen, Philip B. Allen, Mark S. Hybertsen, James Muckerman

Research output: Contribution to journalArticle

40 Citations (Scopus)

Abstract

We present a first-principles study of water adsorption on a wurtzite GaN (101-0) surface. We studied the structures and energetics of water adsorption, calculated the energy barrier for water dissociation, and analyzed the water-water interactions. The results are very different from water adsorption on ZnO (101-0). Water is found to adsorb dissociatively; the energy barrier for the dissociation is negligible. As a result of substrate strain-mediated interactions and hydrogen bonding, dense island agglomerates are energetically favored at submonolayer water coverage.

Original languageEnglish
Pages (from-to)3365-3368
Number of pages4
JournalJournal of Physical Chemistry C
Volume113
Issue number9
DOIs
Publication statusPublished - Mar 5 2009

Fingerprint

Adsorption
adsorption
Water
water
Energy barriers
dissociation
wurtzite
Hydrogen bonds
interactions
energy
Substrates
hydrogen

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Electronic, Optical and Magnetic Materials
  • Surfaces, Coatings and Films
  • Energy(all)

Cite this

Water adsorption on the GaN (101-0) nonpolar surface. / Shen, Xiao; Allen, Philip B.; Hybertsen, Mark S.; Muckerman, James.

In: Journal of Physical Chemistry C, Vol. 113, No. 9, 05.03.2009, p. 3365-3368.

Research output: Contribution to journalArticle

Shen, Xiao ; Allen, Philip B. ; Hybertsen, Mark S. ; Muckerman, James. / Water adsorption on the GaN (101-0) nonpolar surface. In: Journal of Physical Chemistry C. 2009 ; Vol. 113, No. 9. pp. 3365-3368.
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