Journal of Computational Electronics

, Volume 4, Issue 1–2, pp 115–118

Theoretical Study of Molecular Quantum-Dot Cellular Automata

  • Yuhui Lu
  • Craig S. Lent

DOI: 10.1007/s10825-005-7120-y

Cite this article as:
Lu, Y. & Lent, C.S. J Comput Electron (2005) 4: 115. doi:10.1007/s10825-005-7120-y


We present an ab initio quantum chemistry study of {(η5-C5H5)Fe(η5-C5H4)}44-C4)Co(η5-C5H5)2+, a molecular candidate for quantum-dot cellular automata (QCA) which has been synthesized and characterized recently. Our studies support the experimental interpretation that this molecule has a bistable electronic state, and that binary information can be encoded in the molecular charge configuration. We show that when molecules are properly arranged, one molecule can be switched by the Coulomb interaction produced by a neighboring molecule. Our studies also show this molecule is error-tolerant when the four-fold symmetry is broken by a C–C single-bond distortion.


molecular quantum-dot cellular automata ab initio quantum chemistry calculation 

Copyright information

© Springer Science + Business Media, Inc. 2005

Authors and Affiliations

  • Yuhui Lu
    • 1
  • Craig S. Lent
    • 1
  1. 1.Department of Electrical EngineeringUniversity of Notre DameNotre Dame

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