Abstract:Electronic structures of three types of heterostructure armchair BC2N nanotube besides armchair (4,4)CNT and (4,4)BNNT were calculated by the B3LYP method of density functional theory. The reactivities of nanotubes were discussed by means of obtained vertical ionization potentials and electron affinity potentials. The corresponding electrophilicity values are well correlated with those obtained from the HOMO and LUMO energies of the nanotubes. The good linear correlation found between ω(I,A) and ω(H,L) allows … Show more
scite is a Brooklyn-based organization that helps researchers better discover and understand research articles through Smart Citations–citations that display the context of the citation and describe whether the article provides supporting or contrasting evidence. scite is used by students and researchers from around the world and is funded in part by the National Science Foundation and the National Institute on Drug Abuse of the National Institutes of Health.