Spectral change of simulated X-ray photoelectron spectroscopy from graphene to fullerene
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C1s X-ray photoelectron spectroscopy (XPS) spectra of graphene with two to eight pentagons and fullerene pentagons were simulated using density functional theory calculation. Peak shifts and full width at half maximum (FWHM) of calculated C1s spectra were compared with those of actual C1s spectra. Introduction of up to four isolated pentagons had no influence on shifts of the calculated peak maxima of graphene (284.0 eV), whereas the introduction of six or more pentagons shifted the calculated peak maximum toward low binding energies because the number of connected pentagons increased. The presence of pentagons also influenced FWHMs. Introduction of six pentagons increased the calculated FWHMs from 1.25 to 1.45 eV, whereas introduction of eight or more pentagons decreased the FWHMs. The FWHM reached at 1.15 eV by introducing twelve pentagons (fullerene). These calculated shifts and FWHMs were close to the actual shifts of graphite (284.0 eV) and fullerene (282.9 eV) and FWHMs of graphite (1.25 eV) and fullerene (1.15 eV). Based on the calculated and the actual results, we proposed peak shifts and FWHMs of graphene with the different number of pentagons, which can be utilized for analyzing actual XPS spectra. Proposed FWHMs can be adjusted by measuring actual FWHMs using each device.
KeywordsFullerene Peak Maximum Peak Shift Nuclear Magnetic Resonance Spectroscopy Valence Band Edge
Acknowledgments are made to Mr. Shingo Kubo at the Kagoshima University in Japan for measuring samples by XPS. Graphite was provided by Nippon Graphite Industries, Ltd.
This study was funded by the Japan Society for the Promotion of Science (JSPS) KAKENHI (Grant Number 26820348).
Conflict of interest
Yasuhiro Yamada has received a research grant from the Japan Society for the Promotion of Science (JSPS) and received graphite from Nippon Graphite Industries, Ltd.
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