THE CO-ADSORPTION OF BENZENE AND CO ON Co(0001)

被引：4

作者：

Gonzalez, Estela A. ^{[1
]}

Jasen, Paula V. ^{[1
]}

Pierini, Jorge ^{[1
]}

Brizuela, Graciela ^{[1
]}

Juan, Alfredo ^{[1
]}

机构：

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

来源：

SURFACE REVIEW AND LETTERS | 2009年 / 16卷 / 05期

关键词：

DFT; benzene; co-adsorption; electronic structure; ENERGY ELECTRON-DIFFRACTION; LEED INTENSITY ANALYSIS; ROOT 3)R30 DEGREES; WAVE BASIS-SET; CARBON-MONOXIDE; COADSORBED BENZENE; TENSOR LEED; PHOTOELECTRON DIFFRACTION; SYNCHROTRON-RADIATION; MOLECULAR-STRUCTURE;

D O I：

10.1142/S0218625X09013104

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 Co(0001) has been studied using density functional calculations. We used the ordered (root 7 x root 7) R19 degrees surface unit cell. A comparison of the co-adsorption with CO and benzene two-dimensional networks is also given. The electronic structure reveals that the CO orbitals interact with benzene and Co layer. Regarding the bonding, the Co-Co overlap population decrease 18% after benzene adsorption and increase a little after CO adsorption with a net 14.6% decrease in the co-adsorption system. The CO-benzene interaction is shown by the changes in the C-O (CO) and C-H (benzene) bonds.

引用

页码：749 / 755

页数：7

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