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Published on: August 2, 2019
Quantitative Interpretation of the Low-Bias Conductance of Au-Mesitylene-Au Molecular Junctions Formed from
Hao Wang1, Zhuoling Jiang1, Yongfeng Wang1,2
1Department of Electronics, Peking University, Key Laboratory for the Physics and Chemistry of Nanodevices, No. 5, Yiheyuan Road, Haidian District, Beijing, 100871, China.
Abstract:
The atomic structure and electronic transport properties of Au-mesitylene-Au molecular junctions formed from a mesitylene monolayer without any anchoring groups are investigated by employing the non-equilibrium Green's function formalism combined with density functional theory. The intermolecular and adsorbate-substrate interactions are described by the non-local optB88 van der Waals functional. Two types of Au-mesitylene-Au molecular junctions are constructed, in which either an isolated mesitylene molecule or a mesitylene molecule embedded into a monolayer lying flat on one electrode surface is in contact with an atomic protrusion of the other electrode surface. The calculated low-bias conductance values of these two junctions are both in quantitative agreement with the reported experimental values [S. Afsari, Z. Li, and E. Borguet, Angew. Chem. Int. Ed. 2014, 53, 9771; Angew. Chem. 2014, 126, 9929]. This indicates that the measured conductance is intrinsic at the single-molecule Au-mesitylene-Au junction and that the intermolecular interactions in the mesitylene monolayer have little effect.
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