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Title: Communication: Electrical rectification of C{sub 59}N: The role of anchoring and doping sites

Based on the nonequilibrium Green’s function formalism and density-functional theory, we investigate the onset of electrical rectification in a single C{sub 59}N molecule in conjunction with gold electrodes. Our calculations reveal that rectification is dependent upon the anchoring of the Au atom on C{sub 59}N; when the Au electrode is singly bonded to a C atom (labeled here as A), the system does not exhibit rectification, whereas when the electrode is connected to the C–C bridge site between two hexagonal rings (labeled here as B), transmission asymmetry is observed, where the rectification ratio reaches up to 2.62 at ±1 V depending on the N doping site relative to the anchoring site. Our analysis of the transmission mechanism shows that N doping of the B configuration causes rectification because more transmission channels are available for transmission in the B configuration than in the A configuration.
Authors:
;  [1] ; ;  [2]
  1. School of Physics, The University of Sydney, Sydney, New South Wales 2006 (Australia)
  2. Australian Centre for Microscopy and Microanalysis, and School of Aerospace, Mechanical and Mechatronic Engineering, The University of Sydney, Sydney, New South Wales 2006 (Australia)
Publication Date:
OSTI Identifier:
22493626
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 144; Journal Issue: 2; Other Information: (c) 2016 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; ASYMMETRY; ATOMS; CARBON NITRIDES; CHEMICAL BONDS; DENSITY FUNCTIONAL METHOD; ELECTRODES; GOLD; GREEN FUNCTION; MOLECULES; TRANSMISSION