DV‐Xα study on the electronic structure of C₁₂₀ isomers derived from the general Stone–Wales rearrangement

Abstract

ABSTRACT:The electronic properties, in particular the role of 7-and 8-membered rings in the highest occupied molecular orbital (HOMO)-lowest unoccupied molecular orbital (LUMO) gap, of stable C 120 isomers derived from the general Stone-Wales rearrangement have been investigated using the discrete-variational X␣ MO method. It is found that the adjacent 7-membered rings located in the waist region of the isomers tend to have positive effective charges, and that the electron polarization induced by the adjacent 7-membered rings makes the HOMO level higher, which reduces the HOMO-LUMO gap of the C 120 isomers.

Theoretical Study on the Peanut-Shaped Dimers and Nanotubes Consisted of C50 Cages

“…As a matter of fact, the PS dimers and peanut-shaped carbon nanotubes (PSCNTs) through the coalescence of C 60 cages have been observed, [11][12] and many theoretical works have been carried out for the structures and electron properties of the C 60 PS dimers and PSCNTs. [13][14][15] How about C 50 ? What PS structures can be constructed by the coalescence of C 50 cages?…”