Quantum ab initio study of acetylene adsorption on NaCl(100) .1. Topology and adsorption energy

被引：9

作者：

Allouche, A

机构：

[1] Phys. Intrac. Ioniques Moleculaires, URA CNRS No 773, Camp. Univ. de S. Jerome, 13397 Marseille Cedex 20

来源：

SURFACE SCIENCE | 1997年 / 374卷 / 1-3期

关键词：

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

D O I：

10.1016/S0039-6028(96)01189-2

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 quantum periodic Hartree-Fock study of acetylene adsorption on the NaCl(100) surface is carried out for three model structures, the admolecule being parallel or perpendicular to the surface. Two surface coverages (tau = 1/4 and 1) are investigated for these three adsorption sites. In the most favorable situation, the adsorption energy for the monolayer is calculated as 8.0 kcal mol(-1). The lateral interaction is extrapolated to 1.6 kcal mol(-1) by surface coverage analysis. These calculated results are in good agreement with the experiment values. The approaches are discussed and compared to a semi-classical study of acetylene adsorption on MgO(100). (C) 1997 Elsevier Science B.V.

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页码：117 / 124

页数：8

相关论文

共 38 条

[1] STATIONARY-POINTS ON THE POTENTIAL-ENERGY SURFACES OF (C2H2)2, (C2H2)3, AND (C2H4)2 [J].

ALBERTS, IL ;

ROWLANDS, TW ;

HANDY, NC .

JOURNAL OF CHEMICAL PHYSICS, 1988, 88 (06) :3811-3816

[2] Comparative ab initio study of the chemical reactivity of nitromethane adsorbed on basic oxides: MgO and CaO(100) [J].

Allouche, A .

JOURNAL OF PHYSICAL CHEMISTRY, 1996, 100 (05) :1820-1826

[3] VIBRATIONAL INFRARED-SPECTRUM OF NH3 ADSORBED ON MGO(100) .1. AB-INITIO CALCULATIONS [J].

ALLOUCHE, A ;

CORA, F ;

GIRARDET, C .

CHEMICAL PHYSICS, 1995, 201 (01) :59-71

[4]

ALLOUCHE A, 1996, IN PRESS J PHYS CHEM

[5] THE LOCAL ADSORPTION STRUCTURE OF ACETYLENE ON CU(111) [J].

BAO, S ;

SCHINDLER, KM ;

HOFMANN, P ;

FRITZSCHE, V ;

BRADSHAW, AM ;

WOODRUFF, DP .

SURFACE SCIENCE, 1993, 291 (03) :295-308

[6] PHOTOCHEMISTRY OF ADSORBED MOLECULES .9. ULTRAVIOLET PHOTODISSOCIATION AND PHOTOREACTION OF HBR ON LIF(001) [J].

BOURDON, EBD ;

CHO, CC ;

DAS, P ;

POLANYI, JC ;

STANNERS, CD ;

XU, GQ .

JOURNAL OF CHEMICAL PHYSICS, 1991, 95 (02) :1361-1377

[7] NEUTRON-DIFFRACTION INVESTIGATION OF THE STRUCTURE OF THE C2D2 FILM PHYSISORBED UPON MGO(100) [J].

COULOMB, JP ;

LARHER, Y ;

TRABELSI, M ;

MIREBEAU, I .

MOLECULAR PHYSICS, 1994, 81 (05) :1259-1264

[8] CHEMISORPTION OF C2H2 ON PD(111) AND PT(111) - FORMATION OF A THERMALLY ACTIVATED OLEFINIC SURFACE COMPLEX [J].

DEMUTH, JE .

CHEMICAL PHYSICS LETTERS, 1977, 45 (01) :12-17

[9] CO ADSORPTION ON MGO CRYSTALS - HARTREE-FOCK CALCULATIONS FOR REGULAR ADLAYERS ON A (001) LATTICE PLANE [J].

DOVESI, R ;

ORLANDO, R ;

RICCA, F ;

ROETTI, C .

SURFACE SCIENCE, 1987, 186 (1-2) :267-278

[10] ON THE ELASTIC PROPERTIES OF LITHIUM, SODIUM AND POTASSIUM OXIDE - AN ABINITIO STUDY [J].

DOVESI, R ;

ROETTI, C ;

FREYRIAFAVA, C ;

PRENCIPE, M ;

SAUNDERS, VR .

CHEMICAL PHYSICS, 1991, 156 (01) :11-19

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