Single-layer model of the hexagonal boron nitride nanomesh on the Rh(111) surface.
An alternative model of the hexagonal boron nitride (h-BN) on nanomesh on the Rh(111) surface is presented. It explains the observed ultraviolet photoelectron spectroscopy spectra and reproduces experimental STM images introducing, instead of two, only one strongly corrugated layer of h-BN covering the whole Rh surface. In order to optimize the geometry of the BN layer we calculate the forces by density functional theory and analyze the interactions in the system. The final geometry is a result of a competition between BN-metal attraction or repulsion and elastic properties of the isolated h-BN layer. The calculated bonding energy is around 0.33 eV per BN molecule with a corrugation close to 0.55 A.
Laskowski
Robert
R
Institute of Materials Chemistry, Technische Universität Wien, Getreidemarkt 9/165TC, A-1060 Vienna, Austria.
Blaha
Peter
P
Gallauner
Thomas
T
Schwarz
Karlheinz
K