Novel BC₂N Nanocages: A DFT Investigation

Alkali endohedrals of C24(BN)12 heterofullerenes: A DFT aqueous phase study

“…Table lists the HOMO‐LUMO band gaps in relation to three types of C 24 (BN) 12 and their alkali endohedral derivatives (Figure ). At first glance, comparing the results that have been achieved for HL gaps of bare C 24 (BN) 12 heterofullerenes (types I, II, and III) at B3LYP/6‐31G* (B3LYP/6‐31G(d)) with the results which were calculated at the B3LYP/6‐311 + G(2df,p) level of theory as well as a very large basis set indicates no significant HOMO‐LUMO band gap differences. The observation suggests B3LYP/6‐31G* (or B3LYP/6‐31G(d)) model chemistry as a good choice with much lower computation costs for estimating the mentioned heterofullerenes HL gaps.…”

“…[25] Oliaey et al introduced and approved three novel C 24 (BN) 12 heterofullerenes through DFT computations and then, studied their various physical and chemical properties theoretically. [26] In the present study, density functional theory calculations are reported on the geometry, electronic structure, thermochemical properties, and IR frequencies of alkali endohedral derivatives of C 24 (BN) 12 heterofullerenes (Figure 1) in the gas and aqueous phases.…”