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In this work, we perform an ab initio density-functional-theory investigation of the structural and transport properties through self-assembled CuPc molecules sandwiched between gold contacts with surfaces.
The source of this variation is the geometrical dependence of the energy of the highest-occupied-molecular-orbital with respect to the chemical potential of the metal and the generation of intra-molecular transport channels for a configuration with CuPc molecules tilted with respect to the gold surface.
Lima, R. Miwa and A. Fazzio, Phys. To request permission to reproduce material from this article, please go to the Copyright Clearance Center request page. If you are an author contributing to an RSC publication, you do not need to request permission provided correct acknowledgement is given.
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Please enable JavaScript to access the full features of the site or access our non-JavaScript page. Issue 44, From the journal: Physical Chemistry Chemical Physics. The role played by the molecular geometry on the electronic transport through nanometric organic films. Matheus P. Lima , a R. Miwa b and A. You have access to this article. Please wait while we load your content Something went wrong. Try again? Cited by.