Atomic Structural Analysis of a Monolayer Epitaxial Film of Hexagonal Boron Nitride/Ni(111) studied by LEED Intensity Analysis(Interfaces by various techniques)

The atomic structure of a monolayer epitaxial film of hexagonal boron nitride (h-BN) formed on a Ni(111) surface was investigated by means of LEED intensity analysis. We measured the I-V curves of the (1, 0), (0, 1) and (1, 1) diffraction spots from a 1×1 atomic structure, and analyzed them by using Van Hove\u27s analytical program based on dynamical theory. Six different atomic structural models meeting the experimental requirement of the 3-m symmetry were evaluated with Pendry\u27s reliability factor. The final best-fit structure characterized by the minimum Pendry\u27s reliability factor of 0.27 is as follows; the nitrogen atom in a unit cell of the h-BN overlayer is located at the on-top site of the topmost Ni atoms, while the boron atom exists at the fcc-hollow site. The spacings between the nitrogen (boron) atom and the topmost Ni layer is 2.04Å(2.2Å), which is much narrower than the interlayer spacing in bulk h-BN (3.33Å)