File Download

There are no files associated with this item.

  Links for fulltext
     (May Require Subscription)
Supplementary

Article: A self-consistent transport model for molecular conduction based on extended Hückel theory with full three-dimensional electrostatics

TitleA self-consistent transport model for molecular conduction based on extended Hückel theory with full three-dimensional electrostatics
Authors
KeywordsElectrodes
Electrostatics
Fermi Level
Green's Function
Mathematical Models
Quantum Theory
Issue Date2005
PublisherAmerican Institute of Physics. The Journal's web site is located at http://jcp.aip.org/jcp/staff.jsp
Citation
Journal Of Chemical Physics, 2005, v. 123 n. 6, p. 1-10 How to Cite?
AbstractWe present a transport model for molecular conduction involving an extended Hückel theoretical treatment of the molecular chemistry combined with a nonequilibrium Green's function treatment of quantum transport. The self-consistent potential is approximated by CNDO (complete neglect of differential overlap) method and the electrostatic effects of metallic leads (bias and image charges) are included through a three-dimensional finite element method. This allows us to capture spatial details of the electrostatic potential profile, including effects of charging, screening, and complicated electrode configurations employing only a single adjustable parameter to locate the Fermi energy. As this model is based on semiempirical methods it is computationally inexpensive and flexible compared to ab initio models, yet at the same time it is able to capture salient qualitative features as well as several relevant quantitative details of transport. We apply our model to investigate recent experimental data on alkane dithiol molecules obtained in a nanopore setup. We also present a comparison study of single molecule transistors and identify electronic properties that control their performance. © 2005 American Institute of Physics.
Persistent Identifierhttp://hdl.handle.net/10722/132525
ISSN
2015 Impact Factor: 2.894
2015 SCImago Journal Rankings: 0.959
ISI Accession Number ID
References

 

DC FieldValueLanguage
dc.contributor.authorZahid, Fen_HK
dc.contributor.authorPaulsson, Men_HK
dc.contributor.authorPolizzi, Een_HK
dc.contributor.authorGhosh, AWen_HK
dc.contributor.authorSiddiqui, Len_HK
dc.contributor.authorDatta, Sen_HK
dc.date.accessioned2011-03-28T09:25:49Z-
dc.date.available2011-03-28T09:25:49Z-
dc.date.issued2005en_HK
dc.identifier.citationJournal Of Chemical Physics, 2005, v. 123 n. 6, p. 1-10en_HK
dc.identifier.issn0021-9606en_HK
dc.identifier.urihttp://hdl.handle.net/10722/132525-
dc.description.abstractWe present a transport model for molecular conduction involving an extended Hückel theoretical treatment of the molecular chemistry combined with a nonequilibrium Green's function treatment of quantum transport. The self-consistent potential is approximated by CNDO (complete neglect of differential overlap) method and the electrostatic effects of metallic leads (bias and image charges) are included through a three-dimensional finite element method. This allows us to capture spatial details of the electrostatic potential profile, including effects of charging, screening, and complicated electrode configurations employing only a single adjustable parameter to locate the Fermi energy. As this model is based on semiempirical methods it is computationally inexpensive and flexible compared to ab initio models, yet at the same time it is able to capture salient qualitative features as well as several relevant quantitative details of transport. We apply our model to investigate recent experimental data on alkane dithiol molecules obtained in a nanopore setup. We also present a comparison study of single molecule transistors and identify electronic properties that control their performance. © 2005 American Institute of Physics.en_HK
dc.languageengen_US
dc.publisherAmerican Institute of Physics. The Journal's web site is located at http://jcp.aip.org/jcp/staff.jspen_HK
dc.relation.ispartofJournal of Chemical Physicsen_HK
dc.subjectElectrodesen_US
dc.subjectElectrostaticsen_US
dc.subjectFermi Levelen_US
dc.subjectGreen's Functionen_US
dc.subjectMathematical Modelsen_US
dc.subjectQuantum Theoryen_US
dc.titleA self-consistent transport model for molecular conduction based on extended Hückel theory with full three-dimensional electrostaticsen_HK
dc.typeArticleen_HK
dc.identifier.emailZahid, F: fzahid@hku.hken_HK
dc.identifier.authorityZahid, F=rp01472en_HK
dc.description.naturelink_to_subscribed_fulltexten_US
dc.identifier.doi10.1063/1.1961289en_HK
dc.identifier.scopuseid_2-s2.0-24144450379en_HK
dc.relation.referenceshttp://www.scopus.com/mlt/select.url?eid=2-s2.0-24144450379&selection=ref&src=s&origin=recordpageen_HK
dc.identifier.volume123en_HK
dc.identifier.issue6en_HK
dc.identifier.spage1en_HK
dc.identifier.epage10en_HK
dc.identifier.isiWOS:000231310500051-
dc.publisher.placeUnited Statesen_HK
dc.identifier.scopusauthoridZahid, F=8568996000en_HK
dc.identifier.scopusauthoridPaulsson, M=7102181342en_HK
dc.identifier.scopusauthoridPolizzi, E=6603213782en_HK
dc.identifier.scopusauthoridGhosh, AW=7403963862en_HK
dc.identifier.scopusauthoridSiddiqui, L=8652514000en_HK
dc.identifier.scopusauthoridDatta, S=7401498317en_HK

Export via OAI-PMH Interface in XML Formats


OR


Export to Other Non-XML Formats