Transcription of X線光電子分光分析と量子化学計算による ナノカーボン材料 …
1 X 1. 6 5 Stone-Thrower-Wales(STW) 5 7 X 2. Figure 1a Figure 1b Gaussian 031) B3 LYP/6-31g(d) Population Population Koopmans 2) eV eV (Figure 1c) 3. Table 1 C1s C=O C1s C1s (a) (b) (c) Figure 1 Modeled structures and simulated C1s XPS spectra.
2 (a) Graphene terminated with hydrogen atoms. (b) Graphene terminated with OH groups on zigzag edges. (c) Simulated C1s spectra of structures (a) and (b). A bold line: Graphene terminated with hydrogen atoms. A dot line: Graphene with OH groups. Table 1 Peak shifts of C1s spectra influenced by defects of graphene and FWHMs of C1s main spectra influenced by neighboring defects of graphene. Types of functional groupsEdgeShifts ofFWHMs ofOur Referencesorwhole C1smain peaks calculated / eVbasalspectraof C1s spectraresults/ eV/ eV/ 3~12) ~ ~ 3,4)Cyclic ~ ~ 5,6)C= ~ ~ 3,4,7)C= ~ ~ 3,4,7)C=OC= ~ 7)C= ~ ~ 5,6)C= ~ ~ ~ 8,9) ~ ~ 10,11) ~ 11)C= ~ ~ 8,9) ~ ~ 9,12)STW ~ ~ ~ 3,4,7) 7)Monovacancy defect and cyclic defect and ~ ~ C1 C1 FWHM Table 1 (FWHM)
3 5 7 FWHM OH NH3 C1s O1s N1s O1s N1s Table 1 4. XPS XPS 5. 1) Frisch MJ, Trucks GW, Schlegel HB, et al. Gaussian 03, Revision , Gaussian, Inc.
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