Direkt zum Inhalt

Owner only: item control page
Géranton, G. ; Seiler, C. ; Bagrets, A. ; Venkataraman, L. ; Evers, Ferdinand

Transport properties of individual C60-molecules

Géranton, G., Seiler, C., Bagrets, A., Venkataraman, L. and Evers, Ferdinand (2013) Transport properties of individual C60-molecules. The Journal of Chemical Physics 139 (23), p. 234701.

Date of publication of this fulltext: 18 Jun 2021 05:10
Article
DOI to cite this document: 10.5283/epub.46002


Abstract

Electrical and thermal transport properties of C60 molecules are investigated with density-functional-theory based calculations. These calculations suggest that the optimum contact geometry for an electrode terminated with a single-Au atom is through binding to one or two C-atoms of C60 with a tendency to promote the  sp2-hybridization into an  sp3-type one. Transport in these junctions is ...

Electrical and thermal transport properties of C60 molecules are investigated with density-functional-theory based calculations. These calculations suggest that the optimum contact geometry for an electrode terminated with a single-Au atom is through binding to one or two C-atoms of C60 with a tendency to promote the  sp2-hybridization into an  sp3-type one. Transport in these junctions is primarily through an unoccupied molecular orbital that is partly hybridized with the Au, which results in splitting the degeneracy of the lowest unoccupied molecular orbital triplet. The transmission through these junctions, however, cannot be modeled by a single Lorentzian resonance, as our results show evidence of quantum interference between an occupied and an unoccupied orbital. The interference results in a suppression of conductance around the Fermi energy. Our numerical findings are readily analyzed analytically within a simple two-level model.



Involved Institutions


Details

Item typeArticle
Journal or Publication TitleThe Journal of Chemical Physics
Publisher:American Institute of Physics (AIP)
Open Access Type:Due to SHERPA/RoMEO
Volume:139
Number of Issue or Book Chapter:23
Page Range:p. 234701
Date16 December 2013
InstitutionsPhysics > Institute of Theroretical Physics > Chair Ferdinand Evers
Identification Number
ValueType
10.1063/1.4840535DOI
Dewey Decimal Classification500 Science > 530 Physics
StatusPublished
RefereedYes, this version has been refereed
Created at the University of RegensburgNo
URN of the UB Regensburgurn:nbn:de:bvb:355-epub-460027
Item ID46002

Export bibliographical data

Owner only: item control page

nach oben