Abstract
We report the structural analysis and spin-dependent band structure of hydrogenated boron nitride adsorbed on Ni(111). The atomic displacement studied by using the normal incidence X-ray standing wave (NIXSW) technique supports the H-B(fcc):N(top) model, in which hydrogen atoms are site-selectively chemisorbed on boron atoms and N atoms remain on top of Ni atoms. The distance between the Ni plane and nitrogen plane did not change after hydrogenation, which implies that the interaction between Ni and N is 3d-π orbital mixing (donation and back-donation) even after hydrogenation of boron. The remaining π* peaks in near-edge X-ray absorption fine structure (NEXAFS) spectra are a manifestation of the rehybridization of sp2 into sp3 states, which is consistent with the N-B-N bonding angle derived from NIXSW measurement. The SPMDS measurement revealed the spin asymmetry appearing on hydrogenated h-BN, which was originated from a π related orbital with back donation from the Ni 3d state. Even though the atomic displacement is reproduced by the density functional theory (DFT) calculation with the H-B(fcc):N(top) model, the experimental spin-dependent band structure was not reproduced by DFT possibly due to the self-interaction error (SIE). These results reinforce the site-selective hydrogenation of boron and pave the way for efficient design of BN nanomaterials for hydrogen storage.
Highlights
While hexagonal boron nitride (h-BN) is widely used as an ideal substrate material for graphene-based electronics and spintronic devices,[1,2,3,4] the hetero-polar bonding in hexagonal boron nitride makes it promising for applications such as light emitting diodes,[5] catalysis supports[6] and hydrogen storage materials.[7]
The atomic coordinate and spin-dependent band structure of hydrogenated h-BN adsorbed on Ni(111) was examined by means of normal incidence X-ray standing wave (NIXSW), low energy electron diffraction (LEED), ultra-violet photoemission spectroscopy (UPS), near-edge X-ray absorption fine structure (NEXAFS) and spin-polarized metastable helium deexcitation spectroscopy (SPMDS)
The vertical atomic displacement derived from NIXSW indicates that hydrogen atoms are site-selectively adsorbed on boron sites
Summary
While hexagonal boron nitride (h-BN) is widely used as an ideal substrate material for graphene-based electronics and spintronic devices,[1,2,3,4] the hetero-polar bonding in hexagonal boron nitride makes it promising for applications such as light emitting diodes,[5] catalysis supports[6] and hydrogen storage materials.[7]. While some researchers claim that hydrogen atoms are site-selectively chemisorbed on electron-deficient boron atoms,[17,18,19] others claim N site-selectivity,[20] no site-selectivity,[21,22] or H cluster formation after B–H bond formation.[23] For experimental results, it is claimed that high energy plasma treatment or accelerated The spin-resolved band structure of the hydrogenated h-BN monolayer on Ni(111) is evaluated using surface-sensitive SPMDS.
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