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Steric Effects on Single-Molecule Conductance in Flat-Lying Phenanthrene
Batzinger, Kevin Zhou, Qinghai Ye, Xiang Borguet, Eric Xiao, Shengxiong Smeu, Manuel
Batzinger, Kevin
Zhou, Qinghai
Ye, Xiang
Borguet, Eric
Xiao, Shengxiong
Smeu, Manuel
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Journal article
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2024-04-17
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Chemistry
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https://doi.org/10.1002/chem.202400422
Abstract
A previous combined experimental and theoretical study found that the position of anchoring groups on a phenanthrene (PHE) backbone played a large role in determining the single-molecule conductance of the PHE derivative. However, a consistent 0.1 G0 feature was found across all PHE derivatives. To understand this, the previously investigated PHE derivatives were placed flat on a simulated Au substrate with a scanning tunneling microscope (STM) tip over PHE and conductance was calculated using the non-equilibrium Green's function technique in conjunction with density functional theory (NEGF-DFT). The location of the tip was varied to find the most conductive and most energetically favorable arrangements, which did not coincide. Furthermore, the variation in conductance found in erect junctions was not present when PHE derivatives were lying flat, with all derivatives calculated to have conductance values around 0.1 G0.
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K. Batzinger, Q. Zhou, X. Ye, E. Borguet, S. Xiao, M. Smeu, Chem. Eur. J. 2024, 30, e202400422. https://doi.org/10.1002/chem.202400422
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Wiley-VCH Verlag
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Chemistry, Vol. 30, Iss. 34
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