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

Xiao Shen; Philip B. Allen; Mark S. Hybertsen; James T. Muckerman

doi:10.1021/jp809499d

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

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

Brookhaven National Laboratory

Research output: Contribution to journal › Article › peer-review

47 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 language	English
Pages (from-to)	3365-3368
Number of pages	4
Journal	Journal of Physical Chemistry C
Volume	113
Issue number	9
DOIs	https://doi.org/10.1021/jp809499d
Publication status	Published - Mar 5 2009

ASJC Scopus subject areas

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

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AU - Shen, Xiao

AU - Allen, Philip B.

AU - Hybertsen, Mark S.

AU - Muckerman, James T.

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Y1 - 2009/3/5

N2 - 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.

AB - 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.

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