Theoretical Study on the Hole-Transport Property of Fullerene Hydrides C_<60>H_2 and C_<60>H_4

Hole-transport property of C_H_2 [1] and C_H_4 [2] is discussed from the viewpoint of reorganization energy λ and hole-transfer rate constant k_, comparing with that of C_.All synthesized isomers [3] of C_H_2 and C_H_4 have better hole-transport property than C_. It is also revealed that the hole-transport property is closely related to the delocalization of HOMO.Nagasaki Symposium on Nano-Dynamics 2008 (NSND2008) 平成20年1月29日(火)於長崎大学 Poster Presentatio

Electronic structures of one-dimensional poly-fused selenophene radical cations: density functional theory study

Hybrid density functional theory (DFT) calculations have been carried out for neutral and radical cation species of a fused selenophene oligomer, denoted by Se(n), where n represents the number of selenophene rings in the oligomer, to elucidate the electronic structures at ground and low-lying excited states. A polymer of fused selenophene was also investigated using one-dimensional periodic boundary conditions (PBC) for comparison. It was found that the reorganization energy of a radical cation of Se(n) from a vertical hole trapping point to its relaxed structure is significantly small. Also, the reorganization energy decreased gradually with increasing n, indicating that Se(n) has an effective intramolecular hole transport property. It was found that the radical cation species of Se(n) has a low-energy band in the near-IR region, which is strongly correlated to hole conductivity. The relationship between the electronic states and intramolecular hole conductivity was discussed on the basis of theoretical calculations