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Conductive junctions with parallel graphene sheets.
Abstract
The establishment of conductive graphene-molecule-graphene junction is investigated
through first-principles electronic structure calculations and quantum transport calculations.
The junction consists of a conjugated molecule connecting two parallel graphene sheets.
The effects of molecular electronic states, structure relaxation, and molecule-graphene
contact on the conductance of the junction are explored. A conductance as large as
0.38 conductance quantum is found achievable with an appropriately oriented dithiophene
bridge. This work elucidates the designing principles of promising nanoelectronic
devices based on conductive graphene-molecule-graphene junctions.
Type
Journal articlePermalink
https://hdl.handle.net/10161/3307Published Version (Please cite this version)
10.1063/1.3357416Publication Info
(2010). Conductive junctions with parallel graphene sheets. J Chem Phys, 132(11). pp. 114703. 10.1063/1.3357416. Retrieved from https://hdl.handle.net/10161/3307.This is constructed from limited available data and may be imprecise. To cite this
article, please review & use the official citation provided by the journal.
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Show full item recordScholars@Duke
Weitao Yang
Philip Handler Distinguished Professor of Chemistry
Prof. Yang, the Philip Handler Professor of Chemistry, is developing methods for quantum
mechanical calculations of large systems and carrying out quantum mechanical simulations
of biological systems and nanostructures. His group has developed the linear scaling
methods for electronic structure calculations and more recently the QM/MM methods
for simulations of chemical
reactions in enzymes.
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