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Atomic structure and energetics of adsorbed water on the NaCl(001) surface SCIE SCOPUS

Title
Atomic structure and energetics of adsorbed water on the NaCl(001) surface
Authors
Park, JMCho, JHKim, KS
Date Issued
2004-06
Publisher
AMERICAN PHYSICAL SOC
Abstract
We have studied the structure and energetics of adsorbed water on the NaCl(001) surface using density-functional calculations within the generalized gradient approximation. We predict a new adsorption structure for the c(4x2) water bilayer which is energetically favored over the previous puckered hexagonal c(4x2) structure. Our calculations show that the 1x1 monolayer structure (wherein every water molecule binds to each surface cation) is metastable, thereby suggesting that the 1x1 structure would be transformed to the more stable c(4x2) structure which has an increased H-bond interactions between water molecules.
URI
https://oasis.postech.ac.kr/handle/2014.oak/12119
DOI
10.1103/PhysRevB.69.233403
ISSN
1098-0121
Article Type
Article
Citation
PHYSICAL REVIEW B, vol. 69, no. 23, 2004-06
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