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Materials 2010, 3(4), 2668-2683; doi:10.3390/ma3042668
Article

Computational Study of Ferrocene-Based Molecular Frameworks with 2,5-Diethynylpyridine as a Chemical Bridge

1
,
2,*  and 1,*
1 Department of Chemistry and Biochemistry, New Mexico State University, Las Cruces, New Mexico 88003, USA 2 Department of Chemistry and Biochemistry, University of California, 1156 High Street, Santa Cruz, California 95064, USA
* Authors to whom correspondence should be addressed.
Received: 2 February 2010 / Revised: 13 March 2010 / Accepted: 8 April 2010 / Published: 13 April 2010
(This article belongs to the Special Issue Organic Electronic Materials)
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Abstract

A computational study was carried out to examine the electronic and optical properties of the experimentally proposed ferrocene-based molecular diode that used 2,5-diethynylpyridine as a bridging unit. Density functional theory, time-dependent density functional theory, and constrained density functional theory were applied to investigate various aspects of the underlying electron transfer mechanism. The results not only advance our understanding of the experimental observations, but also demonstrate the usefulness of computational approaches for the design of new electronic materials.
Keywords: electron transfer; mixed-valence system; nanoelectronics; constrained density functional theory electron transfer; mixed-valence system; nanoelectronics; constrained density functional theory
This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

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Ding, F.; Chen, S.; Wang, H. Computational Study of Ferrocene-Based Molecular Frameworks with 2,5-Diethynylpyridine as a Chemical Bridge. Materials 2010, 3, 2668-2683.

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