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Quantitative Interpretation of the Low‐Bias Conductance of Au–Mesitylene–Au Molecular Junctions Formed from Mesitylene Monolayers
Author(s) -
Wang Hao,
Jiang Zhuoling,
Wang Yongfeng,
Sanvito Stefano,
Hou Shimin
Publication year - 2016
Publication title -
chemphyschem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.016
H-Index - 140
eISSN - 1439-7641
pISSN - 1439-4235
DOI - 10.1002/cphc.201600264
Subject(s) - mesitylene , chemistry , monolayer , intermolecular force , van der waals force , density functional theory , molecule , conductance , chemical physics , computational chemistry , crystallography , analytical chemistry (journal) , organic chemistry , condensed matter physics , catalysis , biochemistry , physics
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.