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33645221055
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note
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The experiments are usually done for Au electrodes rather than the Al electrodes. For Au atoms, it requires 11 orbitals and the convergence is much slower. Due to the computational limitation, we only study the Al electrode. It would be interesting to compare the results for Au electrode and Al electrode.
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33645232145
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note
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We have shifted the origin of the energy such that the Fermi level corresponds to E = 0.
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32
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33645240375
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note
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The reason that one has to apply a large gate voltage to affect the charge transfer is because the metallic electrodes absorb most of the electric field lines so that the effective gate voltage experienced by the molecular region is much smaller.
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