Analysis of Nonclassical Fullerene C₂₄ Regioisomers Encapsulating H₂O using Hybrid Density Functional Methods B3LYP and M06-2X

摘要

The atomic structures and electronic properties of six classical and nonclassical H2O@C24 fullerene regioisomers are systematically studied using the hybrid density functional B3LYP method and M06-2X method with empirical dispersion in conjunction with the 6-31G(d,p) basis sets. The charge transfer, frontier orbitals, dipole moment, energy gap between the HOMO and LUMO, and volume change of the C24 cage are analyzed upon encapsulation of a H2O molecule in each C24 regioisomer. All encapsulation processes are endothermic and the relative stabilities of six C24 fullerene regioisomers change upon encapsulation of H2O.