A Theoretical Procedure Based on Classical Electrostatics and Density Functional Theory for Screening Non-Square-Shaped Mixed-Valence Complexes for Logic Gates in Molecular Quantum-Dot Cellular Automata

Understanding the requisite geometry of molecules and peripheral components is an essential step in endowing molecules with logical functions in quantum-dot cellular automata. To respond to the real problem of structural distortion from the ideal square cell configuration, a practical procedure is p...

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Bibliographic Details
Published in:Bulletin of the Chemical Society of Japan 2021, Vol.94 (2), p.397-403
Main Authors: Tokunaga, Ken, Odate, Fumiya, Asami, Daiya, Tahara, Keishiro, Sato, Mitsunobu
Format: Article
Language:English
Subjects:
Automata theory
Cellular automata
Cellular structure
Density functional theory
Dimers
Electric fields
Electrostatics
Functional groups
Logic
Logic circuits
Parallelograms
Quantum dots
Ruthenium compounds
Screening
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Summary:Understanding the requisite geometry of molecules and peripheral components is an essential step in endowing molecules with logical functions in quantum-dot cellular automata. To respond to the real problem of structural distortion from the ideal square cell configuration, a practical procedure is presented that simplifies the molecular shapes for device design with features that combine aspects of classical electrostatics and density functional theory calculations. By applying this method to a library of biferrocenium dimers with a three-input junction, it was demonstrated in theory that a covalently bonded parallelogram dimer responds precisely to six different patterns of nanoscale electric fields and works correctly as a device cell in both AND and OR logic gates. The counterintuitive usefulness of the non-square-shape is rationalized by four ferrocene-based orbital orientations and a functional group arrangement, equalizing the disadvantageous energy asymmetry between the states 0 and 1. The present procedure was applied to quasi-square tetrametallic Ru complexes and it was found that these complexes do not work as logic gates. This procedure expands the range of existing candidate molecules from squares to parallelograms and facilitates screening for implementation.
ISSN:0009-2673
1348-0634
DOI:10.1246/bcsj.20200217