A Simple Theoretical Model to Study the Voltage Dependence of the Electronic Structure of Phenyl Ethylene Oligomers

Yamil Simón-Manso, Carlos Gonzalez, Vladimiro Mujica, Yosslen Aray, Manuel Marquez

Research output: Contribution to journalArticlepeer-review

2 Scopus citations


Although very few measurements have appeared in the open literature and there seems to be a controversy about the existence of the NDR phenomenon in molecules, the prospects of building such systems have attracted significant attention. In the work reported in this paper we used a model based on DFT calculations of the electronic structure of the 2′-amino-4,4′- di(ethynylphenyl)-5′-nitro-1-benzenethiolate molecule (previously reported to exhibit NDR behavior) in a capacitor-like electric field that mimics the potential spatial profile of the junction. Our results suggest that in these systems, there seems to be a correlation between a substantial charge density rearrangement of the neutral bridge at a threshold voltage and the NDR behavior observed in previous experiments. Our results highlight the importance of inclusion of the field in the study of electrified interfaces. We applied this model to a fluorine-substituted conjugated diethynylphenyl molecule and found that these calculations predict similar behavior. Results based on extended system calculations, including electrode-molecule interactions, confirm the validity of the model based on the isolated molecule and suggest the use of these simple models to rationally design molecular devices with similar switching characteristics.

Original languageEnglish (US)
Pages (from-to)68-81
Number of pages14
JournalAnnals of the New York Academy of Sciences
StatePublished - Dec 2003
Externally publishedYes


  • Charge rearrangement
  • DFT
  • Molecular electronics
  • Negative differential resistance

ASJC Scopus subject areas

  • Neuroscience(all)
  • Biochemistry, Genetics and Molecular Biology(all)
  • History and Philosophy of Science


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