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) and h-BN/Ru(001) are comparable and much larger than the one found for h-BN/Pt(111) interface. We show that the core, as well as the valence states of h-BN, is rigidly shifted in energy and this shift depends on the distance of the h-BN from the metal atoms. The states localized on atoms in high (nonbounding) nanomesh regions are shifted upward in energy relative to the low (bounding) regions. Moreover the actual magnitudes of the shifts are quite similar for all three interfaces. We can correlate this shift with the nonuniform charge transfer from the h-BN layer which results in the development of the nonuniform electrostatic field above the overlayer.