Electronic isomerization in fullerene: A density functional trial

The electronic isomerization arising from the switch of the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) has been investigated within density functional theory. The switch of the HOMO and LUMO changes the electronic structures, thus the physicochemical properties of isomers. The predicted geometry, infrared spectra, and electronic spectra of fullerenes investigated show significant change upon electronic isomerization.