Ab initio approach to molecular electronics

Jorge M. Seminario

Department of Chemistry and Biochemistry
University of South Carolina

Molecular electronics is a new field in which single molecules are proposed as the key components to be used in computational devices. Single molecules having electronic transport barriers strategically located could serve as switches and logical devices.

Though numerous obstacles remain, the possibility of a huge increase in computing performance offers an exciting impetus to the development of molecular-scale electronic architectures for future ultracomputing. A molecular-based paradigm using molecular electrostatic potentials is outlined for newly synthesized molecular systems. Ab initio methods, including density functional theory, are used to select and substantiate the efficacy of the proposed devices, as well as to interpret related experiments [1-7].

References

  1. J.M. Tour, M. Kosaki, and J.M. Seminario, Molecular Scale Electronics: A Synthetic/Computational Approach to Digital Computing, J. Am. Chem. Soc. 120, 8486-8493 1998.
  2. J.M. Seminario, A.G. Zacarias, and J.M. Tour, Theoretical Interpretation of Conductivity Measurements of Thiotolane Sandwich. A Molecular Scale Electronic Controller, J. Am. Chem. Soc. 120, 3970-3974 1998.
  3. J.M. Seminario, A. G. Zacarias, and J.M. Tour, Calculating Current(Voltage) Characteristics in Molecular Junctions, J. Am. Chem.Soc. Submitted 1998.
  4. J.M. Seminario and J.M. Tour, Ab Initio Methods for the Study of Molecular Systems for Nanometer Technology in Molecular Electronics: Science and Technology, edited by A. Aviram and M. Ratner (Annals of the New York Academy of Sciences, New York, 1998), p. 68-94.
  5. J.M. Seminario, A. G. Zacarias, and J. M. Tour, Molecular Alligator Clips for Single Molecule Electronics. Studies of Group 16 and Isonitriles Interfaced with Au Contacts, J. Am. Chem. Soc. In press 1998.
  6. J.M. Seminario and J.M. Tour, Density Functional Theory for the Study of Single-Molecule Electronic Systems in Proceedings of the International Workshop on Electron Correlations and Materials Properties, edited by A. Gonis, Under Review, 1998).
  7. J.M. Seminario Ed, Advances in Quantum Chemistry: Density Functional Theory (Academic Press, New York, 1998).