期刊
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
卷 4, 期 22, 页码 3825-3833出版社
AMER CHEMICAL SOC
DOI: 10.1021/jz401678m
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资金
- College of Engineering at University of Michigan
- DOE-BES award through the Chemical Sciences Geosciences and Biosciences Division [DE-SC0004924, DE-FG02-10ER16174]
- U.S. Department of Energy, Office of Basic Energy Science, Division of Materials Science and Engineering [DE-SC0004871]
- Alexander von Humboldt Foundation
The reorganization of frontier molecular orbitals (FMOs) upon formation of molecular junctions plays an important role in the resulting transport and thermoelectric properties. By considering a wide range of Au-molecule-Au junctions-created from phenyl molecules with different lengths and end-groups-we demonstrate that the-extent of reorganization of FMOs is based on: (i) stabilization due to the physical presence of electrodes, and (ii) change in the electron electron (e-e) interactions due to charge transfer. In molecular systems with charge (electron) transfer into the molecule, the opposing effects of stabilization and increased e-e interactions result in a small overall reorganization of FMOs. In contrast, for molecular systems with charge transfer out of the molecule, the complementary effects of stabilization and reduced e-e interactions result in a large overall reorganization of FMOs to lower energies. Further, we present a computationally efficient approach to quantitatively compute the-extent of reorganization, which has potential for high-throughput analysis of molecular junctions.
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