The co-adsorption of benzene and CO on Co(0001)

E. A. GONZALEZ; P. V. JASEN; J. PIERINI; G. BRIZUELA; A. JUAN

SURFACE REVIEW AND LETTERS

WORLD SCIENTIFIC PUBL CO PTE LTD

Año: 2009 vol. 16 p. 749 - 755

0218-625X

The co-adsorption of carbon monoxide and benzene on Co(0001) has been studied using density functional calculations. We used the ordered (√7×√7)R19° 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.