Toward Numerically Accurate First-Principles Calculations of Nano-Device Charge Transport Characteristics: The Case of Alkane Single-Molecule Junctions

다국어 초록 (Multilingual Abstract)

After briefly describing a first-principles computational package we
have developed, we report its application to the coherent charge
transport properties of single N-alkane molecules (N = 6, 8, 10
and 12) thiolate-bridged to flat Au(111) electrodes. The conductance
scaling data are compared with those from recent experiments and
other calculations. We describe several measures that resolve the
so-called band lineup problem and explicitly demonstrate the errors
arising from including an insufficient number of electrode metal
atoms within the scattering region.

다국어 초록 (Multilingual Abstract)

After briefly describing a first-principles computational package we
have developed, we report its application to the coherent charge
transport properties of single N-alkane molecules (N = 6, 8, 10
and 12) thiolate-bridged to flat Au(111) electrodes. The conductance
scaling data are compared with those from recent experiments and
other calculations. We describe several measures that resolve the
so-called band lineup problem and explicitly demonstrate the errors
arising from including an insufficient number of electrode metal
atoms within the scattering region.

참고문헌 (Reference)

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