Adsorption of gold atoms on the h-BN/Rh(111) nanomesh
نویسندگان
چکیده
We present density functional calculations of the adsorption of a single Au atom on the h-BN/Rh(111) nanomesh and compare it to Au adsorption on a pure h-BN surface. While Au binds only weakly to pure h-BN (similar to graphene) or to BN at the “wires” of the nanomesh, the subsurface Rh atoms in the “pores” of the nanomesh modify the electronic structure of h-BN considerably and Au adsorbs strongly on top of the B atoms. A large outward relaxation of the B atom accompanies the strong covalent interaction and, in addition, the Au atoms are significantly charged. The results provide a first explanation of the ability of the h-BN nanomesh to trap small metal clusters in its pores.
منابع مشابه
Adsorption of small gold clusters on the h-BN/Rh(111) nanomesh
The adsorption of small Aun (n = 2–4) clusters on the h-BN/Rh(111) nanomesh is studied by means of density functional theory calculations. We demonstrate that for these small gold clusters a linear geometry is most stable, where all Au atoms bind to underlying B atoms in the pores of the 13×12 h-BN/Rh(111) nanomesh. However, other geometries have similar adsorption energies of more than 2 eV/at...
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