Computational Study of Ferrocene-Based Molecular Frameworks with 2,5-Diethynylpyridine as a Chemical Bridge [electronic resource]
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 func...
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| Format: | Electronic eBook |
| Language: | English |
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Washington, D.C. : Oak Ridge, Tenn. :
United States. Department of Energy. Office of Science ; Distributed by the Office of Scientific and Technical Information, U.S. Department of Energy,
2010.
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| Subjects: |
MARC
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| 245 | 0 | 0 | |a Computational Study of Ferrocene-Based Molecular Frameworks with 2,5-Diethynylpyridine as a Chemical Bridge |h [electronic resource] |
| 260 | |a Washington, D.C. : |b United States. Department of Energy. Office of Science ; |a Oak Ridge, Tenn. : |b Distributed by the Office of Scientific and Technical Information, U.S. Department of Energy, |c 2010. | ||
| 300 | |a Size: p. 2668-2683 : |b digital, PDF file. | ||
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| 500 | |a 04/01/2010. | ||
| 500 | |a "Journal ID: ISSN 1996-1944." | ||
| 500 | |a "MATEG9." | ||
| 500 | |a "Other: PII: ma3042668." | ||
| 500 | |a Ding, Feizhi ; Chen, Shaowei ; Wang, Haobin ; | ||
| 520 | 3 | |a 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. | |
| 536 | |b AC02-05CH11231. | ||
| 650 | 7 | |a 36 materials science |2 local. | |
| 650 | 7 | |a Materials science |2 local. | |
| 650 | 7 | |a Electron transfer |2 local. | |
| 650 | 7 | |a Mixed-valence system |2 local. | |
| 650 | 7 | |a Nanoelectronics |2 local. | |
| 650 | 7 | |a Constrained density functional theory |2 local. | |
| 710 | 2 | |a Lawrence Berkeley National Laboratory. |4 res. | |
| 710 | 2 | |a United States. Department of Energy. Office of Science. |4 spn. | |
| 710 | 1 | |a United States. |b Department of Energy. |b Office of Scientific and Technical Information |4 dst. | |
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