Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 134, Issue 14, Pages -Publisher
AMER INST PHYSICS
DOI: 10.1063/1.3571475
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Funding
- JST, CREST
- Grants-in-Aid for Scientific Research [21310068] Funding Source: KAKEN
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We use density functional theory based nonequilibrium Green's function to self-consistently study the current through the 1,4-benzenedithiol (BDT). The elastic and inelastic tunneling properties through this Au-BDT-Au molecular junction are simulated, respectively. For the elastic tunneling case, it is found that the current through the tilted molecule can be modulated effectively by the external gate field, which is perpendicular to the phenyl ring. The gate voltage amplification comes from the modulation of the interaction between the electrodes and the molecules in the junctions. For the inelastic case, the electron tunneling scattered by the molecular vibrational modes is considered within the self-consistent Born approximation scheme, and the inelastic electron tunneling spectrum is calculated. (C) 2011 American Institute of Physics. [doi:10.1063/1.3571475]
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