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O. L. KAPITANCHUK
«Influence of Electric Field on Electronic Characteristics of Tetracene and Rubrene Molecules»
745–753 (2008)

PACS numbers: 31.15.es, 61.46.Bc, 71.15.Mb, 73.22.-f, 82.37.Gk, 85.65.+h

The influence of uniform external electric field on the electronic characteristics of tetracene (C18H12) and rubrene (C42H28) single molecules is studied using density functional method. The evolution of calculated HOMOs and LUMOs energy levels and localization of corresponding wave functions for different strengths and directions of applied field are compared for both rubrene and tetracene molecules. The significant difference in electronic characteristics of these molecules is revealed with the field being applied along the side phenyl groups in rubrene: the growing magnitude of external field leads to the narrowing of the HOMO–LUMO gap of rubrene molecule, and localization of electron density of HOMO and LUMO wave functions is also distributed on the side phenyl groups.