Document Detail


Conductance of alkanedithiol single-molecule junctions: a molecular dynamics study.
MedLine Citation:
PMID:  19061346     Owner:  NLM     Status:  MEDLINE    
Abstract/OtherAbstract:
We study formation and conductance of alkanedithiol junctions using density functional based molecular dynamics. The formation involves straightening of the molecule, migration of thiol end-groups, and pulling out Au atoms. Plateaus are found in the low-bias conductance traces which decrease by 1 order of magnitude when gauche defects are present. We further show that the inelastic electron tunneling spectra depend on the junction geometry. In particular, our simulations suggest ways to identify gauche defects.
Authors:
Magnus Paulsson; Casper Krag; Thomas Frederiksen; Mads Brandbyge
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Publication Detail:
Type:  Journal Article; Research Support, Non-U.S. Gov't    
Journal Detail:
Title:  Nano letters     Volume:  9     ISSN:  1530-6984     ISO Abbreviation:  Nano Lett.     Publication Date:  2009 Jan 
Date Detail:
Created Date:  2009-01-15     Completed Date:  2009-03-30     Revised Date:  -    
Medline Journal Info:
Nlm Unique ID:  101088070     Medline TA:  Nano Lett     Country:  United States    
Other Details:
Languages:  eng     Pagination:  117-21     Citation Subset:  IM    
Affiliation:
School of Pure and Applied Natural Sciences, University of Kalmar, 391 82 Kalmar, Sweden. magnus.paulsson@hik.se
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MeSH Terms
Descriptor/Qualifier:
Alkanes / chemistry*
Computer Simulation
Crystallization / methods
Electric Conductivity
Gold / chemistry*
Macromolecular Substances / chemistry
Models, Chemical*
Models, Molecular*
Molecular Conformation
Nanostructures / chemistry*,  ultrastructure
Nanotechnology / methods*
Particle Size
Sulfhydryl Compounds / chemistry*
Surface Properties
Chemical
Reg. No./Substance:
0/Alkanes; 0/Macromolecular Substances; 0/Sulfhydryl Compounds; 7440-57-5/Gold

From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine


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