Water adsorption on NaCl(100): a quantum ab-initio cluster calculation

被引：20

作者：

Allouche, A ^{[1
]}

机构：

[1] Univ Provence, CNRS UMR 6633, Serv 541, F-13397 Marseille 20, France

来源：

SURFACE SCIENCE | 1998年 / 406卷 / 1-3期

关键词：

ab-initio quantum chemical methods and calculations; physical adsorption; sodium chloride; water;

D O I：

10.1016/S0039-6028(98)00125-3

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The adsorption of water on the NaCl(100) surface is investigated by RHF and RHF/MP2 calculations of a cluster embedded in the Madelung potential due to a distribution of point charges. Four stable structures with rather equivalent energies are found for the adsorption of a single molecule on the perfect surface. The energy and the topology of adsorption of the water dimer on the surface show evidence of the competition between the substrate potential and the lateral hydrogen bonding within the complex. This competition develops on the basis of the spatial arrangement of the adlayer (monolayer or bilayer). The discussion is developed by comparison to experimental results on NaCl and MgO. (C) 1998 Elsevier Science B.V. All rights reserved.

引用

页码：279 / 293

页数：15

共 35 条

[21] HYDROLYSIS AT STEPPED MGO SURFACES [J].

LANGEL, W ;

PARRINELLO, M .

PHYSICAL REVIEW LETTERS, 1994, 73 (03) :504-507

[22] Structure and dynamics of the water/MgO interface [J].

McCarthy, MI ;

Schenter, GK ;

Scamehorn, CA ;

Nicholas, JB .

JOURNAL OF PHYSICAL CHEMISTRY, 1996, 100 (42) :16989-16995

[23] ON MODELING THE INTERACTION OF CO ON THE MGO(100) SURFACE [J].

MEJIAS, JA ;

MARQUEZ, AM ;

SANZ, JF ;

FERNANDEZGARCIA, M ;

RICART, JM ;

SOUSA, C ;

ILLAS, F .

SURFACE SCIENCE, 1995, 327 (1-2) :59-73

[24] BONDING BETWEEN CO AND THE MGO(001) SURFACE - A MODIFIED PICTURE [J].

NYGREN, MA ;

PETTERSSON, LGM ;

BARANDIARAN, Z ;

SEIJO, L .

JOURNAL OF CHEMICAL PHYSICS, 1994, 100 (03) :2010-2018

[25] ADSORPTION OF POLAR-MOLECULES ON SUBSTRATES WITH STRONG ELECTRIC SURFACE FIELDS - FROM AGGREGATES TO MONOLAYERS [J].

PICAUD, S ;

GIRARDET, C .

CHEMICAL PHYSICS LETTERS, 1993, 209 (04) :340-346

[26] GEOMETRY OF (NH3)N AND (H2O)N AGGREGATES ADSORBED ON WELL CHARACTERIZED MGO(100) AND SI(111)-(1X1)H SUBSTRATES [J].

PICAUD, S ;

HOANG, PNM ;

GIRARDET, C .

SURFACE SCIENCE, 1992, 278 (03) :339-352

[27] HARTREE-FOCK PERTURBED-CLUSTER TREATMENT OF LOCAL DEFECTS IN CRYSTALS .1. THE EMBED PROGRAM - GENERAL FEATURES [J].

PISANI, C ;

CORA, F ;

NADA, R ;

ORLANDO, R .

COMPUTER PHYSICS COMMUNICATIONS, 1994, 82 (2-3) :139-156

[28] Unrestricted Hartree-Fock treatment of paramagnetic defect centers in non-magnetic crystals .4. [J].

Pisani, C ;

Birkenheuer, U .

COMPUTER PHYSICS COMMUNICATIONS, 1996, 96 (2-3) :152-166

[29]

Pisani C., 1988, Hartree-Fock ab initio treatment of crystalline systems

[30]

POHLCHEN M, 1992, J CHEM PHYS, V97, P2583, DOI 10.1063/1.463098

← 1 2 3 4 →