Refine your search:     
Report No.

NMR chemical shifts of $$^{15}$$N-bearing graphene

Wang, X.*; Hou, Z.*; Ikeda, Takashi; Terakura, Kiyoyuki*

The NMR chemical shifts of possible N-containing moieties at edges and defects of graphene are investigated by using the first-principles method. Our computations show that pyridine-like and graphite-like N are rather easily identifiable using $$^{15}$$N NMR technique, in agreement with experiment. On the other hand, pyridinium-like N is hardly distinguished from pyrrole-like one because these $$^{15}$$N nuclei give nearly overlapping signals. However, our simulations suggest that $$^{1}$$H NMR is useful to discriminate between them; The NMR chemical shift of $$^{1}$$H directly bonded with pyridinium-like and pyrrole-like N is estimated as 0.8 and 10.8 ppm, respectively. The $$^{15}$$N NMR signals for various moieties at edges we considered are found to be similar to the corresponding ones at defects except for pyridine-like nitrogens. Conversely, the $$^{15}$$N NMR chemical shifts are altered sensitively by the degree of aggregation of pyridine-like $$^{15}$$N atoms both along armchair edges and at defect sites.



- Accesses




Category:Chemistry, Physical



[CLARIVATE ANALYTICS], [WEB OF SCIENCE], [HIGHLY CITED PAPER & CUP LOGO] and [HOT PAPER & FIRE LOGO] are trademarks of Clarivate Analytics, and/or its affiliated company or companies, and used herein by permission and/or license.