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Based on the density functional theory (DFT) and non-equilibrium Green function (NEGF) method, we present calculations of the electron transport properties of a hydrogen molecule contacting two Pt micro-electrodes. The conductance we obtained agrees well with that of the experiment. The conceptual picture of Feynman path is used to explain our result. The local states of the contact are related to the peaks of the transmission spectrum.
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Keywords:
- molecular contact /
- electron transportation /
- non-equilibrium Green functions /
- transmission spectrum
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