DFT calculations of adenine adsorption on coin metal (1 1 0) surfaces

Density functional theory is used to analyze in detail the adsorption of the adenine molecule on the (1 1 0) surfaces of Cu, Ag, and Au. While the adsorption configurations are similar in all three cases – the molecule bonds via two nitrogen atoms to the substrate – the details like charge transfer...

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Bibliographic Details
Published in:Surface science 2008-07, Vol.602 (13), p.2170-2174
Main Authors: Rauls, E., Blankenburg, S., Schmidt, W.G.
Format: Article
Language:English
Subjects:
Adsorption
Condensed matter: electronic structure, electrical, magnetic, and optical properties
Condensed matter: structure, mechanical and thermal properties
Cross-disciplinary physics: materials science
rheology
Dispersion interaction
DNA bases
Exact sciences and technology
Metal surface
Physics
Relativistic
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Summary:Density functional theory is used to analyze in detail the adsorption of the adenine molecule on the (1 1 0) surfaces of Cu, Ag, and Au. While the adsorption configurations are similar in all three cases – the molecule bonds via two nitrogen atoms to the substrate – the details like charge transfer or local strain a rather different. The molecule–substrate interaction in case of Cu is stronger than for the more noble metals Ag and Au. Longe-range dispersion forces stabilize the adsorption configuration in dependence on the specific adsorption geometry. In case of Ag and Au, relativistic effects are found to be important.
ISSN:0039-6028
1879-2758
DOI:10.1016/j.susc.2008.04.029