The quantum-dot cellular automata (QCA) paradigm uses the charge configuration of quantum-dots or molecules to encode and transmit binary information and offers a unique alternative to current computing technologies. In this work, constrained density functional theory (CDFT) was used to investigate the electron transfer properties of several mixed-valence organometallic complexes. Following the Marcus theory of electron transfer, the rates of the electron transfer reactions were studied by extracting the electronic coupling (Hab), reorganization energy (?), and driving force (?G�) from the diabatic and adiabatic potential energy surfaces obtained through CDFT calculations. The results were then used to qualitatively compare the compounds using qualities such as the electron transfer rate, activation energy, and Robin-Day mixed valence character in order to determine their effectiveness for use in QCA cells.

Theoretical investigation of electron transfer in mixed-valence complexes for utilization in molecular electronics

246th National Meeting (2013)

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