%0 Journal Article %1 Jasen2004 %A Jasen, Paula V. %A Brizuela, Graciela %A Padin, Zulma %A Gonzalez, Estela A. %A Juan, Alfredo %D 2004 %J Appl. Surf. Sci. %K Benzene, science} {surface %N 1-4 %P 394 - 405 %R DOI: 10.1016/j.apsusc.2004.05.015 %T Benzene and carbon monoxide co-adsorption on Pt(1�1�1): a theoretical study %U http://www.sciencedirect.com/science/article/B6THY-4CPM4JP-1/2/ace658c7932b830ff5fa1292696390f1 %V 236 %X The co-adsorption of carbon monoxide and benzene on Pt(1�1�1) has been studied by theoretical tight-binding calculations. We used the ordered rect-2C6H6+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(1�1�1) 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.

@article{Jasen2004, abstract = {The co-adsorption of carbon monoxide and benzene on Pt(1�1�1) has been studied by theoretical tight-binding calculations. We used the ordered rect-2C6H6+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(1�1�1) 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.}, added-at = {2009-10-30T10:04:05.000+0100}, author = {Jasen, Paula V. and Brizuela, Graciela and Padin, Zulma and Gonzalez, Estela A. and Juan, Alfredo}, biburl = {https://www.bibsonomy.org/bibtex/25d599cbeb81643809958a2dee1041ded/jfischer}, doi = {DOI: 10.1016/j.apsusc.2004.05.015}, interhash = {a0117c806b6a2a69314f313bf7825e96}, intrahash = {5d599cbeb81643809958a2dee1041ded}, issn = {0169-4332}, journal = {Appl. Surf. Sci.}, keywords = {Benzene, science} {surface}, number = {1-4}, pages = {394 - 405}, timestamp = {2009-10-30T10:04:13.000+0100}, title = {Benzene and carbon monoxide co-adsorption on Pt(1�1�1): a theoretical study}, url = {http://www.sciencedirect.com/science/article/B6THY-4CPM4JP-1/2/ace658c7932b830ff5fa1292696390f1}, volume = 236, year = 2004 }