Jump to ContentJump to Main Navigation
Show Summary Details
More options …

Pure and Applied Chemistry

The Scientific Journal of IUPAC

Ed. by Burrows, Hugh / Stohner, Jürgen

IMPACT FACTOR 2018: 2.350
5-year IMPACT FACTOR: 4.037

CiteScore 2018: 4.66

SCImago Journal Rank (SJR) 2018: 1.240
Source Normalized Impact per Paper (SNIP) 2018: 1.826

See all formats and pricing
More options …
Volume 83, Issue 8


A graph-theoretical model for ballistic conduction in single-molecule conductors

Patrick W. Fowler / Barry T. Pickup / Tsanka Z. Todorova
Published Online: 2011-04-27 | DOI: https://doi.org/10.1351/PAC-CON-10-10-16

The tight-binding version of the source-and-sink potential (SSP) model of ballistic conduction can be cast in a graph-theoretical form where the transmission through a molecular wire depends on four characteristic polynomials: those of the molecular graph and the vertex-deleted subgraphs with one or both of the molecular vertices contacting the electrodes removed. This gives an explicit function for the dependence of transmission on energy, one that is well adapted for qualitative description of general classes of conductors and conduction behavior. It also leads directly to a selection-rule criterion for conduction in terms of counting zero roots of the polynomials, which for benzenoids and graphenes is shown to subsume literature approaches based on Kekulé structure counting, bond order, and frontier-orbital matching. As explicitly demonstrated here, the SSP transmission function agrees with that derived by the Green’s function (GF) method.

Keywords: conduction; graph theory; molecular device; nanotechnology; selection rule


International Conference on Physical Organic Chemistry (ICPOC-20), International Conference on Physical Organic Chemistry, ICPOC, Physical Organic Chemistry, 20th, Busan, Korea, 2010-08-22–2010-08-27


About the article

Published Online: 2011-04-27

Published in Print: 2011-04-27

Citation Information: Pure and Applied Chemistry, Volume 83, Issue 8, Pages 1515–1528, ISSN (Online) 1365-3075, ISSN (Print) 0033-4545, DOI: https://doi.org/10.1351/PAC-CON-10-10-16.

Export Citation

© 2013 Walter de Gruyter GmbH, Berlin/Boston.Get Permission

Citing Articles

Here you can find all Crossref-listed publications in which this article is cited. If you would like to receive automatic email messages as soon as this article is cited in other publications, simply activate the “Citation Alert” on the top of this page.

Yuta Tsuji and Ernesto Estrada
The Journal of Chemical Physics, 2019, Volume 150, Number 20, Page 204123
Alexandre Giguère, Matthias Ernzerhof, and Didier Mayou
The Journal of Physical Chemistry C, 2018
Yuta Tsuji, Ernesto Estrada, Ramis Movassagh, and Roald Hoffmann
Chemical Reviews, 2018
Patrick W. Fowler, Irene Sciriha, Martha Borg, Victoria E. Seville, and Barry T. Pickup
The Journal of Chemical Physics, 2017, Volume 147, Number 16, Page 164115
Yuta Tsuji, Thijs Stuyver, Suman Gunasekaran, and Latha Venkataraman
The Journal of Physical Chemistry C, 2017, Volume 121, Number 27, Page 14451
Thijs Stuyver, Stijn Fias, Frank De Proft, Paul Geerlings, Yuta Tsuji, and Roald Hoffmann
The Journal of Chemical Physics, 2017, Volume 146, Number 9, Page 092310
Barry T. Pickup, Patrick W. Fowler, Martha Borg, and Irene Sciriha
The Journal of Chemical Physics, 2015, Volume 143, Number 19, Page 194105
T. Stuyver, S. Fias, F. De Proft, and P. Geerlings
The Journal of Physical Chemistry C, 2015, Volume 119, Number 47, Page 26390
T. Stuyver, S. Fias, F. De Proft, and P. Geerlings
Chemical Physics Letters, 2015, Volume 630, Page 51
Nicolás Ramos-Berdullas, Ana M. Graña, and Marcos Mandado
Theoretical Chemistry Accounts, 2015, Volume 134, Number 2
Nicolás Ramos-Berdullas and Marcos Mandado
The Journal of Physical Chemistry A, 2014, Volume 118, Number 21, Page 3827
Marcos Mandado and Nicolás Ramos-Berdullas
Journal of Computational Chemistry, 2014, Volume 35, Number 17, Page 1261
Didier Mayou, Yongxi Zhou, and Matthias Ernzerhof
The Journal of Physical Chemistry C, 2013, Volume 117, Number 15, Page 7870
Nicolas Ramos-Berdullas and Marcos Mandado
Chemistry - A European Journal, 2013, Volume 19, Number 11, Page 3646
Philippe Rocheleau and Matthias Ernzerhof
The Journal of Chemical Physics, 2012, Volume 137, Number 17, Page 174112

Comments (0)

Please log in or register to comment.
Log in