期刊
NANO LETTERS
卷 9, 期 11, 页码 3949-3953出版社
AMER CHEMICAL SOC
DOI: 10.1021/nl9021336
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资金
- U.S. Department of Energy [DE-AC02-05CH11231]
- NERSC [KSC2008-S02-0004]
- KRF [KRF-2007-314-C00075]
- KOSEF [R012007-000-20922-0]
- National Research Foundation of Korea [2007-314-C00075] Funding Source: Korea Institute of Science & Technology Information (KISTI), National Science & Technology Information Service (NTIS)
Using a scattering-state approach incorporating self-energy corrections to the junction level alignment, the conductance G of oligophenyldiamine-Au junctions is calculated and elucidated. In agreement with experiment, we find G decays exponentially with the number of phenyls with decay constant beta = 1.7. A straightforward, parameter-free self-energy correction, including electronic exchange and correlations beyond density functional theory (DFT), is found to be essential for understanding the measured values of both G and beta. Importantly, our results confirm quantitatively the picture of off-resonant tunneling in these systems and show that exchange and correlation effects absent from standard DFT calculations contribute significantly to beta.
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