Theoretical interpretation of switching in experiments with single molecules. Academic Article uri icon


  • Identifying the factors that trigger current-switching behavior of single molecules establishes the means by which it may be possible to tailor these molecules to perform as electronic devices. We provide a theoretical interpretation of switching observed in recent experiments with single molecules using quantum chemistry tools. We conclude that the switching observed in the experiment is mostly due to conformational changes and that some charge changes cannot be observed in STM experiments.

published proceedings

  • J Am Chem Soc

author list (cited authors)

  • Seminario, J. M., Derosa, P. A., & Bastos, J. L.

citation count

  • 80

complete list of authors

  • Seminario, Jorge M||Derosa, Pedro A||Bastos, Jimena L

publication date

  • September 2002