Abstract
Electronic structures of 3d transition metal-boron systems are calculated using molecular orbital (MO) theory in order to interpret their B-K ELNES (electron energy loss near edge structure). The ELNES is analyzed from two points. One is the absolute transition energy and the other is the spectrum shape. The former is investigated using the simplest model, i.e. M6B (M=3d transition elements) clusters. The energy shows systematic chemical shifts depending on M elements. The origin of the chemical shift is found to be two-fold : 1) The strength of M-B anti-bonding interactions, and 2) the electronegativity of M. The spectrum shape is discussed for M2B (M=Ti, Fe, Co and Ni) compounds, since their spectra are experimentally available. These spectra show four distinct peaks in common, except for the case of Ti2B. Among the four peaks, electronic origins of the three peaks can be understood by the analogy of the results by the M6B clusters; they are determined by M-B interactions. The other remaining peak originats from B-B interactions. Although the B-B bond-lengths in the M2B compounds are approximately 20% larger than the bond-lengths in pure B, MB and MB2, the B-B interaction affects the spectram shape. This fact can be explained by the spatial delocalization of the wave functions in the unoccupied bands.
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