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Molecular adsorption to metal particles by applying the image charge method to CO, NH3 and pyridine

Itai Panas (Institutionen för oorganisk miljökemi)
THEOCHEM-JOURNAL OF MOLECULAR STRUCTURE (0166-1280 ). Vol. 388 (1996), p. 169-174.
[Artikel, refereegranskad vetenskaplig]

The image charge method is generalized to include the interactions of any given multipole expanded charge distribution with an ideally conducting sphere. Multipole expanded molecular charge distributions obtained at the Hartree-Fock level of theory are employed to address the changes in bindings of CO and NH3 with radius of the sphere. Results imply the binding energies of molecules to neutral metal clusters to be significantly smaller than to metal surfaces, and a non-monotonic radius dependency is observed for interactions with charged spheres. Analogies in the bindings of NH3 and pyridine to infinite surfaces are also discussed.

Nyckelord: Adsorption; Image charge method; Carbon monoxide; NH3; Pyridine

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Denna post skapades 2011-03-02.
CPL Pubid: 137529


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Institutionen för oorganisk miljökemi (1900-2004)


Nanovetenskap och nanoteknik
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Chalmers infrastruktur