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.

• Received 19 September 2011

DOI:https://doi.org/10.1103/PhysRevB.84.245410