2E01 DV-Xα法を用いた BN 多形の EELS 微細構造の解析
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概要
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First principles molecular orbital calculation by DV-Xα method using model clusters is made to interprete the spectral features appeared in B-and N-K edge electron energy loss near edge structures. Experimental spectra in literatures are found to be well reproduced within 20 eV from the edge by the calculation. Absolute transition energies differ from the experimental values within the error of<1%.
- 1997-10-02
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