Transport properties of chrysazine-type molecules

Angelica G. Zacarias, E. K.U. Gross

Research output: Contribution to journalArticlepeer-review

1 Scopus citations


Electronic transport properties are presented for the three lowest-energy conformers of the chrysazine molecule. The current-voltage characteristics of these isomers are calculated for two different connections of the molecule to gold leads. The results for the various structures differ so significantly from each other that the specific conformer and its connection to the leads can be identified by its transport characteristics. The calculated transport properties suggest that chrysazine may be used as a molecular optical switch.

Original languageAmerican English
Pages (from-to)535-541
Number of pages7
JournalTheoretical Chemistry Accounts
Issue number3-6
StatePublished - Mar 2010
Externally publishedYes

Bibliographical note

Funding Information:
This work was supported by the Deutsche Forschungsgemeinschaft within the SFB 658 and by the e-I3 ETSF project (INFRA-2007-1.2.2: Grant Agreement Number 211956). We acknowledge the computational facilities of the HLRN where the calculations were performed.


  • Density functional theory
  • Molecular electronics
  • Quantum transport


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