In order to study the interaction between
h-BN epitaxial monolayer and Ni(111) substrate, near edge X-ray absorption fine structure (NEXAFS) spectroscopy is used. B K-edge NEXAFS spectra of
h-BN/Ni(111) show a new π
* peak that does not appear in the spectrum of bulk
h-BN. The modification of π
* band of
h-BN is investigated by discrete variational X
α (DV-Xα) molecular orbital calculation with a model cluster. Taking into accounts core hole effect, the origin of the new π
* peak is explained in terms of partial density of states calculated by DV-Xα method. Theoretical approach clarifies that π
* orbital of
h-BN is mainly hybridized with 4p orbital of Ni substrate. This leads to the conclusion that
h-BN monolayer is chemisorbed on Ni(111) substrate.
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