A computational study of the adsorption of small Ag and Au nanoclusters on graphite.
The adsorption of silver and gold atoms, and M2, M6, and M13 (M=Ag or Au) clusters on the (0001) graphite surface has been investigated computationally using the density functional theory (DFT) with periodic boundary conditions and plane wave basis functions. The surface has been modeled as a single carbon sheet. The role of dispersion forces has been studied with an empirical classical model. The results show that the clusters avoid hollow sites on the graphite surface, and that the metal atoms favor atop and bond sites. Large structural changes are observed in octahedral M6 and icosahedral M13 clusters on the graphite surface when compared with gas-phase geometries. The results also indicate that if accurate results are required, the dispersion forces between metal and carbon atoms should be included in the studied systems.
Jalkanen
Jukka-Pekka
JP
Laboratory of Physical Chemistry, P.O. Box 55 (A.I. Virtasen aukio 1), FIN-00014 University of Helsinki, Finland.
Halonen
Marjo
M
Fernández-Torre
Delia
D
Laasonen
Kari
K
Halonen
Lauri
L