Density functional theory study of the interaction of monomeric water with the Ag{111} surface -: art. no. 205411

被引:52
作者
Ranea, VA [1 ]
Michaelides, A
Ramírez, R
Vergés, JA
de Andres, PL
King, DA
机构
[1] CSIC, Inst Ciencia Mat, E-28049 Madrid, Spain
[2] Natl Univ La Plata, CICPBA, CONICET, Inst Invest Fisicoquim Teor & Aplicadas, RA-1900 La Plata, Argentina
[3] Univ Cambridge, Dept Chem, Cambridge CB2 1EW, England
来源
PHYSICAL REVIEW B | 2004年 / 69卷 / 20期
关键词
D O I
10.1103/PhysRevB.69.205411
中图分类号
T [工业技术];
学科分类号
08 ;
摘要
Ab initio density-functional theory has been used to investigate the adsorption of a single H2O molecule on the Ag{111} surface. A series of geometry optimizations on a slab model has allowed us to identify a preferred energy minimum and several stationary points in the potential-energy surface of this system. The most stable adsorption position for water corresponds to the atop site, with the dipole moment of the molecule oriented nearly parallel to the surface. The electronic structure of several H2O-Ag clusters has been compared to results obtained by the extended slab calculations. The agreement found for several properties (binding energy, tilt angle of the dipole moment of water, and interatomic distances) provides evidence for the local nature of the water-metal atop interaction. The covalent contribution to the weak H2O-Ag bond is found to be an important one.
引用
收藏
页码:205411 / 1
页数:9
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