Title of article
First-principles investigation of CO adsorption on Pt/Ge(0 0 1)-(4 × 2)
Author/Authors
L. G. Krivosheeva، نويسنده , , A.V. and Sanna، نويسنده , , S. and Schmidt، نويسنده , , W.G.، نويسنده ,
Issue Information
روزنامه با شماره پیاپی سال 2010
Pages
4
From page
895
To page
898
Abstract
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.
Keywords
Ge-slab , Pt-nanowires , PES , Pt@Ge , CO , Theory
Journal title
Computational Materials Science
Serial Year
2010
Journal title
Computational Materials Science
Record number
1687937
Link To Document