Mixed-valence compounds are potential candidates for promising molecular quantum-dot cellular automata. Understanding charge distribution and controlling charge transfer of mixed-valence compounds are important for binary information coding and processing. According to the Robin-Day classification of mixed-valence complexes, charge localization/delocalization is determined by the ratio between the nuclear reorganization energy and the electron transfer (ET) matrix element. The common wisdom suggests that type III mixed-valence compounds be unsuitable for molecular QCA due to the charge delocalization. Yet the driving force of charge localization in the molecular QCA is the Coulomb interaction between neighboring molecules rather than the nuclear reorganization energy. Here we present a case that type III mixed-valence compounds can be localized by a neighboring molecule, thus are suitable to be molecular QCA. Our conclusion is based on computational studies using CASSCF methods on model molecules containing biphenalenyl radical cations.<br/>

Electron transfer in the molecular quantum-dot cellular automata: The competition between Coulomb effect and nuclear relaxation

253rd National Meeting (2017)

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