Research on Chemical Intermediates

, Volume 42, Issue 4, pp 3743–3761 | Cite as

Ab initio studies of optoelectronic properties of fluorine-substituted ferrocene

  • H. A. Rahnamaye Aliabad
  • R. Tayebee
  • M. Boroumand Khalili


Structural and optoelectronic properties of ferrocene and some derivatives (Fe C10X10, X = H, F) have been investigated by density functional theory. The full potential linearized augmented plane wave including generalized gradient approximation was used in this study. Since the ferrocene family has appealing photochemical and electrochemical properties, they have been extensively used in electronic and photonic industries. The current study accomplishes the electron density, density of states, and optical calculations. We have found that the optoelectronic properties of ferrocene change under substitution of hydrogen with fluorine. Band gaps of 2.72 and 0.92 eV were obtained for FeC10H10 and FeC10F10, respectively. The band gap was obviously reduced for the full fluorine-substituted ferrocene compared with the unsubstituted one, which exhibited an increase in the charge transfer properties. Results of the optical calculations also confirm these findings.


Ab initio calculations Optoelectronic properties Ferrocene Fluorine substitution 



Prof. P. Blaha, Vienna University of Technology, Austria, is acknowledged for his technical help in the use of Wien2k package.


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Copyright information

© Springer Science+Business Media Dordrecht 2015

Authors and Affiliations

  1. 1.Department of PhysicsHakim Sabzevari UniversitySabzevarIran
  2. 2.Department of ChemistryHakim Sabzevari UniversitySabzevarIran

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