화학공학소재연구정보센터
Thin Solid Films, Vol.518, No.2, 477-480, 2009
Theoretical study on possible usage of difluoromethylene fullerenes as electron-transport materials
The usefulness of the difluoromethylene fullerenes C(60)(CF(2))(n)(n = 1, 2) materials for the organic devices is theoretically discussed, comparing with C(60), about the following three points: electron transport in the material, electron injection from the electrode into the material, and thin-film formation of the material. Concerning the thin-film formation, dipole moments are calculated. Frontier orbital energies and adiabatic electron affinities are discussed in connection with the electron injection from the electrode into the material. Additionally, the inter-molecular electron transport is discussed from the viewpoint of the reorganization energy based on the Marcus theory. These results indicate the usage of some C(60)(CF(2))(n) isomers as the useful electron-trans port materials. (C) 2009 Elsevier B.V. All rights reserved