The Electronic Structures of (PH4)3C60 and (ClO4)3C60 |
| |
| Authors: | Shugo Suzuki Shinìchi Higai Nobutada Nagai Kenji Nakao |
| |
| Affiliation: | 1. Institute of Materials Science, University of Tsukuba , Tsukuba , 305-8573 , Japan;2. National Research Institute for Metals , 1-2-1 Sengen, Tsukuba , 305-0047 , Japan |
| |
| Abstract: | ![]()
Abstract We have studied theoretically the electronic structures of a hypothetical donor-type material, (PH4)3C60, and a hypothetical acceptor-type material, (ClO4)3C60 from first principles by using a full-potential linear-combination-of-atomic-orbitals method based on the density-functional theory within the local-density approximation. It is found that the charge transfer from the PH4 molecules to the C60 molecules is perfect while the charge transfer from the ClO4 molecules to the C60 molecules is not perfect. We compare the latter result with the electronic structures of two typical acceptor-type organic conductors, (TMTSF)2ClO4 and (TMTSF)2PF6, and discuss the differences. |
| |
| Keywords: | donor-type C60 compound acceptor-type C60 compound PH4 molecule ClO4 molecule electronic structure |
|
|
