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

• Ken Tokunaga

  Division of Liberal Arts, Center for Promotion of Higher Education, Kogakuin University, 2665-1 Nakano machi, Hachioji, Tokyo 192-0015 , Japan

• Fumiya Odate

  Applied Chemistry and Chemical Engineering Program, Graduate School, Kogakuin University, 2665-1 Nakano machi, Hachioji, Tokyo 192-0015 , Japan

• Daiya Asami

  Department of Environmental Chemistry and Chemical Engineering, School of Advanced Engineering, Kogakuin University, 2665-1 Nakano machi, Hachioji, Tokyo 192-0015 , Japan

• Keishiro Tahara

  Graduate School of Material Science, University of Hyogo, 3-2-1 Koto, Kamigori-cho, Ako-gun, Hyogo 678-1297 , Japan

• Mitsunobu Sato

  Department of Applied Physics, School of Advanced Engineering, Kogakuin University, 2665-1 Nakano machi, Hachioji, Tokyo 192-0015 , Japan

抄録

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.

収録刊行物

• Bulletin of the Chemical Society of Japan

  Bulletin of the Chemical Society of Japan 94 (2), 397-403, 2021-01-23

  Oxford University Press (OUP)

キーワード

• General Chemistry

詳細情報

• CRID: 1360287366140228864
• NII論文ID: 130007995430
• DOI: 10.1246/bcsj.20200217
• ISSN: 13480634
• ISSN: 00092673
• Web Site: https://academic.oup.com/bcsj/article-pdf/94/2/397/56308246/bcsj.20200217.pdf
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