非経験的分子軌道法支援によるアモルファス窒化炭素膜の化学結合状態解析 : X線光電子スペクトルの解釈

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Reasonable peak assignments of N 1s and C 1s X-ray photoelectron spectra in amorphous carbon nitrides (a-CN) were determined by ab-initio molecular orbital (MO) calculations. We calculated the binding energies of model molecules representing the components in a-CN. N 1s and C 1s spectra were deconvoluted into four and five peaks, respectively. We propose the following assignment for these peaks in N 1s and C 1s spectra. Peaks of N 1s spectra located at around (N-1) 398.5, (N-2) 399.9, (N-3) 400.2 and (N-4) 402.2eV were assigned, respectively, to (N-1) pyridine structure and β-C3N4, (N-2) nitril groups, (N-3) sp3N in graphite structure and sp2N in aliphatic structure, and (N-4) nitroso groups. Peaks of C 1s spectra located at around (C-1) 284.5, (C-2) 285.5, (C-3) 286.6, (C-4) 287.0 and (C-5) 288.0eV were assigned, respectively, to (C-1) sp3C, sp2C and sp3C in bonds between carbon and carbon, (C-2) spC, sp2C and sp3C in bonds between carbon and nitrogen or oxygen, (C-3) sp2C and sp3C in bonds between carbon and nitrogen or oxygen (C-4) ketone groups and β-C3N4, and (C-5) carboxyl groups. We monitored the changes in spectra induced by vacuum ultraviolet (VUV) irradiation on a-CN. Only our peak assignments provided a reasonable interpretation of the spectral changes.
社団法人表面技術協会の論文
2003-11-01