Abstract
The structure of water at an ordered solid surface is investigated by the reference interaction site method (RISM). A RISM equation devised especially for a solute-solvent system in which the solute is a two-dimensional periodic array is employed to formulate the electrode-solution interface. Calculations are carried out for two types of surfaces: flatlike and Au(111)-like structures. The orientation of water molecules at the Au(111)-like surface with various surface charge densities, which are deduced from the correlation functions, is in good agreement with the results of surface-enhanced infrared absorption spectroscopy. On the other hand, the model of the flatlike surface does not give a consistent picture with the experiments. The difference is significant when the walls are negatively charged. In the case of a negatively charged wall, the Au(111)-like model gives about 108° for the angle between the surface normal vector and the two O-H vectors of the water molecules in the first layer, whereas the angles are about 72° and 180° for the flatlike surface. The results demonstrate that the solid surface structure is very important in discussing the structure and orientation of water molecules at the interface.
| Original language | English |
|---|---|
| Pages (from-to) | 4904-4911 |
| Number of pages | 8 |
| Journal | Journal of Chemical Physics |
| Volume | 108 |
| Issue number | 12 |
| DOIs | |
| Publication status | Published - Mar 22 1998 |
| Externally published | Yes |
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All Science Journal Classification (ASJC) codes
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry
Cite this
Theoretical study for water structure at highly ordered surface : Effect of surface structure. / Akiyama, Ryo; Hirata, Fumio.
In: Journal of Chemical Physics, Vol. 108, No. 12, 22.03.1998, p. 4904-4911.Research output: Contribution to journal › Article
}
TY - JOUR
T1 - Theoretical study for water structure at highly ordered surface
T2 - Effect of surface structure
AU - Akiyama, Ryo
AU - Hirata, Fumio
PY - 1998/3/22
Y1 - 1998/3/22
N2 - The structure of water at an ordered solid surface is investigated by the reference interaction site method (RISM). A RISM equation devised especially for a solute-solvent system in which the solute is a two-dimensional periodic array is employed to formulate the electrode-solution interface. Calculations are carried out for two types of surfaces: flatlike and Au(111)-like structures. The orientation of water molecules at the Au(111)-like surface with various surface charge densities, which are deduced from the correlation functions, is in good agreement with the results of surface-enhanced infrared absorption spectroscopy. On the other hand, the model of the flatlike surface does not give a consistent picture with the experiments. The difference is significant when the walls are negatively charged. In the case of a negatively charged wall, the Au(111)-like model gives about 108° for the angle between the surface normal vector and the two O-H vectors of the water molecules in the first layer, whereas the angles are about 72° and 180° for the flatlike surface. The results demonstrate that the solid surface structure is very important in discussing the structure and orientation of water molecules at the interface.
AB - The structure of water at an ordered solid surface is investigated by the reference interaction site method (RISM). A RISM equation devised especially for a solute-solvent system in which the solute is a two-dimensional periodic array is employed to formulate the electrode-solution interface. Calculations are carried out for two types of surfaces: flatlike and Au(111)-like structures. The orientation of water molecules at the Au(111)-like surface with various surface charge densities, which are deduced from the correlation functions, is in good agreement with the results of surface-enhanced infrared absorption spectroscopy. On the other hand, the model of the flatlike surface does not give a consistent picture with the experiments. The difference is significant when the walls are negatively charged. In the case of a negatively charged wall, the Au(111)-like model gives about 108° for the angle between the surface normal vector and the two O-H vectors of the water molecules in the first layer, whereas the angles are about 72° and 180° for the flatlike surface. The results demonstrate that the solid surface structure is very important in discussing the structure and orientation of water molecules at the interface.
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U2 - 10.1063/1.475899
DO - 10.1063/1.475899
M3 - Article
VL - 108
SP - 4904
EP - 4911
JO - Journal of Chemical Physics
JF - Journal of Chemical Physics
SN - 0021-9606
IS - 12
ER -