Benzene and carbon monoxide co-adsorption on Pt(111): a theoretical study

被引：16

作者：

Jasen, PV ^{[1
]}

Brizuela, G ^{[1
]}

Padin, Z ^{[1
]}

Gonzalez, EA ^{[1
]}

Juan, A ^{[1
]}

机构：

[1] Univ Nacl Sur, Dept Fis, RA-8000 Bahia Blanca, Buenos Aires, Argentina

来源：

APPLIED SURFACE SCIENCE | 2004年 / 236卷 / 1-4期

关键词：

benzene; co-adsorption; Pt(111); DOS; electronic structure;

D O I：

10.1016/j.apsusc.2004.05.015

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 co-adsorption of carbon monoxide and benzene on Pt(111) has been studied by theoretical tight-binding calculations. We used the ordered (2root3 x 4) rect-2C(6)H(6)+4CO superlattice. The computed energies for the adsorption sequences agrees with the experimental fact that CO displaces benzene. A comparison of the co-adsorption with CO and benzene 2D networks and both, CO and benzene 2D, adsorbed alone on Pt(111) is also given. An important H-H intermolecular interaction between benzenes is reinforced when CO is added to the surface. In addition, the Pt-C6H6 overlaps population decrease while a bonding interaction is developed between carbon from benzene and the C and O atoms from carbon monoxide. The density of states (DOS) and crystal orbital overlap population (COOP) curves clearly show this behavior. (C) 2004 Elsevier B.V. All rights reserved.

引用

页码：394 / 405

页数：12

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