Journal
JOURNAL OF RAMAN SPECTROSCOPY
Volume -, Issue -, Pages -Publisher
WILEY
DOI: 10.1002/jrs.6599
Keywords
heteroatom; nitrogen oxide; NO splitting; pollution; volleyballene
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The study investigates the interaction between NO molecules and two P- and N-doped volleyballenes. The results show that [Sc20C48N12]([0,-1]) and [Sc20C48P12](-1) structures can break N-O bonds without an energy barrier. The N-doped structures can break up to six NO molecules. Additionally, the study determines that the N-O bond can be considered as broken when the distance is 1.39 angstrom.
The study of the interaction of NO molecules with two P- and N-doped volleyballenes is delivered. It is found that [Sc20C48N12]([0,-1]) and [Sc20C48P12](-1) structures are able to split N-O bonds without an energy barrier. The N-doped structures can break up to six NO molecules, and therefore, their IR/Raman spectra are missing of N-O vibration peaks. Moreover, we determine that N-O bond can be considered as broken starting from 1.39 angstrom distance.
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