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Paper   IPM / Nano-Sciences / 8137
School of Nano Science
  Title:   Charge Transport through Thiophen Bithiol molecule as a Molecular Wire
1.  Seifollah Jalili
2.  Fereshte Moradi
  Status:   Published
  Journal: Journal of Theoretical and Computational Chemistry
  No.:  4
  Vol.:  4
  Year:  2005
  Pages:   14
  Publisher(s):   World Scientific Publishing
  Supported by:  IPM
The conductance properties of the thiophene bithiol molecular wire, a nano-wire connecting two metallic electrodes, were investigated using quantum-mechanical based methods such as Density Functional Theory, in conjunction with non-equilibrium Green?s function formalism. Using the quantum mechanics methods, the Hamiltonians of the three main parts of system, i.e. the right lead, the device, the left lead and conductance properties of this molecular wire such as I-V curve, were calculated.

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