Theoretical study of a molecular junction with asymmetric current/voltage characteristics
作者： Vincenzo Barone , Ivo Cacelli , Alessandro Ferretti , Michele Visciarelli
DOI: 10.1016/J.CPLETT.2012.08.077
关键词:
摘要: Abstract We report on the calculation of I / V characteristic curve a molecular species with an extended π system, which has been shown to behave as single molecule diode. have applied computational method based Non-Equilibrium Green Function simplified treatment molecule-lead interaction that taken proportional projection orbitals onto specific terminal fragments. are able fit experimental data and give interpretation at level in terms energy shift mixing frontier around Fermi level.
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