APS » PROLA » Phys. Rev. B » Volume 69 » Issue 23

Phys. Rev. B 69, 233403 (2004) [4 pages]

Atomic structure and energetics of adsorbed water on the NaCl(001) surface
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Jung Mee Park1,2 *, Jun-Hyung Cho1 †, and Kwang S. Kim1 ‡
1National Creative Research Initiative Center for Superfunctional Materials, Department of Chemistry, Division of Molecular and Life Sciences, Pohang University of Science and Technology, San 31, Hyojadong, Namgu, Pohang 790-784, Korea
2Computational Science, Department of Chemistry and Applied Biosciences, ETH Zurich, USI Campus, Via Giuseppe Buffi 13, 6900 Lugano, Switzerland

Received 8 September 2003; revised 26 January 2004; published 14 June 2004

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(4×2) water bilayer which is energetically favored over the previous puckered hexagonal c(4×2) structure. Our calculations show that the 1×1 monolayer structure (wherein every water molecule binds to each surface cation) is metastable, thereby suggesting that the 1×1 structure would be transformed to the more stable c(4×2) structure which has an increased H-bond interactions between water molecules.


©2004 The American Physical Society

URL: http://link.aps.org/abstract/PRB/v69/e233403
DOI: 10.1103/PhysRevB.69.233403
PACS: 68.43.Hn, 68.35.−p, 68.43.−h

* Electronic mail: jpark@phys.chem.ethz.ch
† Present address: Department of Physics, Hanyang University, 17 Haengdang-Dong, Seongdong-Ku, Seoul 133-791, Korea.
‡ Electronic mail: kim@postech.ac.kr

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