Mahesh G. Samant, Keiji Kunimatsu, et al.
Journal of Electroanalytical Chemistry
Triphenylamine neutral and hole (radical cation) molecules are optimized by ab initio Hartree-Fock calculations at the 3-21G basis set. Modest changes in geometry are computed upon oxidation. The unpaired electron is 59% localized on the amine nitrogen atom. The energy barrier for the hopping process involving the electron transfer between a neutral and ionized (hole) triphenylamine is 0.15 eV. The vibrational mode that is primarily associated with the change in geometry upon hole formation is the C-N stretching mode.
Mahesh G. Samant, Keiji Kunimatsu, et al.
Journal of Electroanalytical Chemistry
Jacob Pacansky, Duane Johnson
JES
Taro Yamada, Hajime Seki, et al.
Japanese Journal of Applied Physics, Part 1: Regular Papers and Short Notes and Review Papers
Geoffrey J. Germann, Sidney R. Cohen, et al.
Journal of Applied Physics