A theoretical interpretation of near edge X-ray absorption fine structure of hexagonal boron nitride monolayer on Ni(1Â 1Â 1)

Near edge X-ray absorption fine structure (NEXAFS) spectroscopy is devoted to study the electronic structure of hexagonal boron nitride (h-BN) epitaxial thin film on Ni(1 1 1). The B and N K-edge NEXAFS spectra are analyzed by density functional theory calculations with some model clusters. π* band modification of h-BN is explained by orbital hybridization between π* orbital of h-BN and Ni atomic orbitals. This suggests chemisorption-like strong interaction between h-BN and Ni(1 1 1) substrate.