Bonding interaction, low-lying states and excited charge-transfer states of pyridine-metal clusters: Pyridine-Mn (M = Cu, Ag, Au; n = 2-4)
Journal
Journal of Chemical Physics
Journal Volume
118
Journal Issue
9
Pages
4073-4085
Date Issued
2003
Author(s)
Abstract
The structural properties and the binding energies of the electronic ground states of pyridine and small coinage metal clusters were determined by using the nonlocal density-functional theory approach. It was found that (1) the order in the binding energies between the pyridine and the metals is Cu-Au>Ag; (2) the donation of the lone pair electrons on the nitrogen atom of the pyridine molecule is the major contribution to the binding interaction between pyridine and metals, and (3) the back-donation interaction from the metal atoms to the π-type anti-bonding orbital is very weak in all these complexes.
Type
journal article