Journal
JOURNAL OF PHYSICS-CONDENSED MATTER
Volume 20, Issue 6, Pages -Publisher
IOP PUBLISHING LTD
DOI: 10.1088/0953-8984/20/6/064207
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The properties of a single layer of h-BN on top of a Rh(111) surface are discussed in terms of an ab initio generated force field approach as well as by direct ab initio density-functional theory (DFT) calculations. A single-layer model for the h-BN/Rh(111) nanomesh, in contrast to a previously considered (incomplete) double-layer model of h-BN, can explain the experimental data. The main focus of this work is to compare a force field approach described earlier in (Laskowski et al 2007 Phys. Rev. Lett. 98 106802) with direct ab initio calculations. The calculated geometry of the h-BN layer is very similar to the structure predicted by the force field approach. The ab initio calculated density of states projected on N-p(x),(y) of BN corresponding to 'low' and 'high' regions with respect to the Rh surface shows a 1 eV splitting and thus explains the observed sigma-band splitting. Moreover, we find good agreement between calculated and experimental scanning tunneling microscope (STM) images of this system.
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