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

Journal Article · 01 April 2010 · Materials

DOI: https://doi.org/10.3390/ma3042668 · OSTI ID:1628420

Ding, Feizhi ^[1]; Chen, Shaowei ^[2]; Wang, Haobin ^[3]

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1. New Mexico State Univ., Las Cruces, NM (United States). Dept. of Chemistry and Biochemistry; DOE/OSTI
2. Univ. of California, Santa Cruz, CA (United States). Dept. of Chemistry and Biochemistry
3. New Mexico State Univ., Las Cruces, NM (United States). Dept. of Chemistry and Biochemistry

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.

• Research Organization: Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES). Materials Sciences & Engineering Division
• Grant/Contract Number: AC02-05CH11231
• OSTI ID: 1628420
• Journal Information: Materials, Journal Name: Materials Journal Issue: 4 Vol. 3; ISSN MATEG9; ISSN 1996-1944
• Publisher: MDPICopyright Statement
• Country of Publication: United States
• Language: English