Ab initio study of h-BN nanomeshes on Ru(001), Rh(111), and Pt(111)
نویسندگان
چکیده
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.
منابع مشابه
Unraveling the structure of the h-BN/Rh(111) nanomesh with ab initio calculations.
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