First-principles investigation of CO adsorption on Pt/Ge(0 0 1)-(4 × 2)

First-principles investigation of CO adsorption on Pt/Ge(0 0 1)-(4 × 2)

The electronic structure of the Pt-modified Ge(0 0 1) surface with adsorbed CO molecules is studied by means of total-energy calculations within the density-functional theory. The potential energy surface of the structure is calculated and the preferable position for CO adsorption is determined. The...

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Bibliographic Details
Published in:Computational materials science Vol. 49; no. 4; pp. 895 - 898
Main Authors: Krivosheeva, A.V., Sanna, S., Schmidt, W.G.
Format: Journal Article
Language:English
Published: Elsevier B.V 01-10-2010
Subjects:
Adsorption
Carbon monoxide
Computation
Electronic structure
Ge-slab
Mathematical analysis
PES
Platinum
Potential energy
Pt-nanowires
Pt@Ge
Surface chemistry
Theory
Wire
Ge-slab
Pt-nanowires
CO
Theory
Pt@Ge
PES
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Summary:The electronic structure of the Pt-modified Ge(0 0 1) surface with adsorbed CO molecules is studied by means of total-energy calculations within the density-functional theory. The potential energy surface of the structure is calculated and the preferable position for CO adsorption is determined. The CO molecule is found to adsorb atop the Pt wires, and to lead to the opening of a small band gap. The CO adsorption does not heavily affect the substrate morphology.
Bibliography:ObjectType-Article-1
SourceType-Scholarly Journals-1
ObjectType-Feature-2
content type line 23
ISSN:0927-0256
1879-0801
DOI:10.1016/j.commatsci.2010.06.043