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 | |
| Publication status | Published - Mar 5 2009 |
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ASJC Scopus subject areas
- Physical and Theoretical Chemistry
- Electronic, Optical and Magnetic Materials
- Surfaces, Coatings and Films
- Energy(all)
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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 journal › Article
}
TY - JOUR
T1 - Water adsorption on the GaN (101-0) nonpolar surface
AU - Shen, Xiao
AU - Allen, Philip B.
AU - Hybertsen, Mark S.
AU - Muckerman, James
PY - 2009/3/5
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.
UR - http://www.scopus.com/inward/record.url?scp=65249114719&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=65249114719&partnerID=8YFLogxK
U2 - 10.1021/jp809499d
DO - 10.1021/jp809499d
M3 - Article
AN - SCOPUS:65249114719
VL - 113
SP - 3365
EP - 3368
JO - Journal of Physical Chemistry C
JF - Journal of Physical Chemistry C
SN - 1932-7447
IS - 9
ER -