Journal article

Authors list: Mollenhauer, D; Gaston, N; Voloshina, E; Paulus, B

Publication year: 2013

Pages: 4470-4479

Journal: Journal of Physical Chemistry C

Volume number: 117

Issue number: 9

DOI Link: https://doi.org/10.1021/jp309625h

Publisher: American Chemical Society

Abstract: 

In recent years pyridine derivatives, namely
4-(N,N-dimethylamino)pyridine and 4-methoxypyridine, were found to be
excellent agents for the stabilization of gold nanoparticles. In order
to gain a better understanding of these systems we have simulated the
interaction of gold nanoparticles with pyridine and pyridine derivatives
with donor substituents in position 4 by quantum-chemical calculations.
The relatively large nanoparticles were modeled by the most stable and
relevant surface, Au(111). To account for dispersion effects within the
density functional theory approach a dispersion correction in the D3
scheme was applied. Due to the dispersion effects the preferred
orientation on Au(111) changed from perpendicular for pyridine to
parallel for pyridine derivatives. In addition, the adsorption at edges
and corner sites of nanoparticles was considered through the use of gold
ad-atoms on the surface. For the pyridine–gold interaction a change of
the nature of binding was observed.

Harvard Citation style: Mollenhauer, D., Gaston, N., Voloshina, E. and Paulus, B. (2013) Interaction of Pyridine Derivatives with a Gold (111) Surface as a Model for Adsorption to Large Nanoparticles, Journal of Physical Chemistry C, 117(9), pp. 4470-4479. https://doi.org/10.1021/jp309625h

APA Citation style: Mollenhauer, D., Gaston, N., Voloshina, E., & Paulus, B. (2013). Interaction of Pyridine Derivatives with a Gold (111) Surface as a Model for Adsorption to Large Nanoparticles. Journal of Physical Chemistry C. 117(9), 4470-4479. https://doi.org/10.1021/jp309625h