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

被引：36
|
作者：
Park, JM
Cho, JH
Kim, KS
机构：
[1] Pohang Univ Sci & Technol, Natl Creat Res Initiat Ctr Superfunct Mat, Dept Chem, Div Mol & Life Sci, Pohang 790784, South Korea
[2] ETH, Dept Chem & Appl Biosci, CH-6900 Lugano, Switzerland
来源：
PHYSICAL REVIEW B | 2004年 / 69卷 / 23期
关键词：
D O I：
10.1103/PhysRevB.69.233403
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
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.
引用
收藏
页码：233403 / 1
页数：4
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