Publication detail

Adsorption sites and ligand effect for CO on an alloy surface: a direct view

GAUTHIER, Y. BUŠ, V. SCHMID, M. PADOVANI, S. LUNDGREN, E. VARGA, P. KRESSE, G. REDINGER, J.

Czech title

Adsorpční místa pro CO a efekt ligandů na CO na povrchu slitiny: přímý pohled

English title

Adsorption sites and ligand effect for CO on an alloy surface: a direct view

Type

journal article - other

Language

en

Original abstract

CO adsorption on a PtCo(111) surface was studied by scanning tunneling microscopy. Comparison of images with chemical contrast of Pt and Co and images. showing the CO molecules indicates that CO resides exclusively on top of Pt sites and never on Co. CO bonding is highly sensitive to the chemical environment. The probability to find CO on a Pt atom increases drastically with the number of its Co nearest neighbors. Ab initio calculations show that this ligand effect is due to different positions of the center of the Pt d band.

Czech abstract

Adsorpční místa pro CO a efekt ligandů na CO na povrchu slitiny: přímý pohled

English abstract

CO adsorption on a PtCo(111) surface was studied by scanning tunneling microscopy. Comparison of images with chemical contrast of Pt and Co and images. showing the CO molecules indicates that CO resides exclusively on top of Pt sites and never on Co. CO bonding is highly sensitive to the chemical environment. The probability to find CO on a Pt atom increases drastically with the number of its Co nearest neighbors. Ab initio calculations show that this ligand effect is due to different positions of the center of the Pt d band.

Keywords in English

DENSITY-FUNCTIONAL THEORY, TOTAL-ENERGY CALCULATIONS, AUGMENTED-WAVE METHOD, THERMAL-DESORPTION, BASIS-SET, PT(111), REACTIVITY, CO(0001), CHEMISORPTION, SUBSTRATE

RIV year

2002

Released

16.07.2001

ISSN

0031-9007

Journal

Physical Review Letters

Volume

87

Number

3

Pages count

4

BIBTEX


@article{BUT40578,
  author="Y. {Gauthier} and Vladan {Buš} and Michael {Schmid} and S. {Padovani} and E. {Lundgren} and P. {Varga} and G. {Kresse} and J. {Redinger},
  title="Adsorption sites and ligand effect for CO on an alloy surface: a direct view",
  journal="Physical Review Letters",
  year="2001",
  volume="87",
  number="3",
  month="July",
  issn="0031-9007"
}