Molecular adsorption to metal particles by applying the image charge method to CO, NH3 and pyridine
Artikel i vetenskaplig tidskrift, 1996

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.

Adsorption

Carbon monoxide

Image charge method

NH3

Pyridine

Författare

Itai Panas

Chalmers, Institutionen för oorganisk miljökemi

Journal of Molecular Structure: THEOCHEM

0166-1280 (ISSN)

Vol. 388 169-174

Styrkeområden

Nanovetenskap och nanoteknik

Ämneskategorier

Teoretisk kemi

Den kondenserade materiens fysik