Electron Hopping Process in SWCNT-Mediated Redox Reaction: An Evidence Observed by DFT Theory
Nongnual T., Choomwattana S., Nokbin S., Khongpracha P., Limtrakul J., Laboratory for Computational and Applied Chemistry, Physical Chemistry Division, TH
The electron hopping in SWCNT-mediated redox reaction of anthraquinonnyl (AQH2-) and 4-arylhydroxyl amine (4AHA-) groups is systematically studied by DFT for the first time. The spin-unrestricted DFT calculations were performed with generalized gradient approximation (GGA) [...]