Unraveling the structure of the h-BN/Rh(111) nanomesh with ab initio calculations.

Ab initio study of h-BN nanomeshes on Ru(001), Rh(111), and Pt(111)

The atomic and electronic structure of h-BN deposited on Ru 001 , Rh 111 , and Pt 111 is discussed in terms of ab initio density functional theory. Our calculations indicate that the interaction between h-BN and the metal substrate is relatively weak for the h-BN/Pt 111 interface but rather strong for the Ru 001 and Rh 111 surfaces. The corrugations of the h-BN layer calculated for h-BN/Rh 111 ...

Unraveling the Structure of h-BN / TM(111) Nanomeshes with Ab Initio Calculations

Adsorption of gold atoms on the h-BN/Rh(111) nanomesh

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 stron...

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...

Nano-ice models for the water aggregates observed on the h-BN/Rh(111) nanomesh.

When a large amount of water is deposited onto a bare h-BN/Rh(111) nanomesh, the formation of ordered and stable nano-ice crystals in the pores has been experimentally observed. The present work proposes different possible models for the structure of the observed clusters, based on density functional theory calculations of two-dimensional water lattices adsorbed on free-standing hexagonal BN. T...