Effects of Hydrogen Bonding on Current−Voltage Characteristics of Molecular Junctions
2006 (English)In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 125, no 19, 194703-1-194703-7 p.Article in journal (Refereed) Published
We present a first-principles study of hydrogen bonding effect on current-voltage characteristics of molecular junctions. Three model charge-transfer molecules, 2'-amino-4,4'-di(ethynylphenyl)-1-benzenethiolate (DEPBT-D), 4,4'-di(ethynylphenyl)-2'-nitro-1-benzenethiolate (DEPBT-A), and 2'-amino-4,4'-di(ethynylphenyl)-5'-nitro-1-benzenethiolate (DEPBT-DA), have been examined and compared with the corresponding hydrogen bonded complexes formed with different water molecules. Large differences in current-voltage characteristics are observed for DEPBT-D and DEPBT-A molecules with or without hydrogen bonded waters, while relatively small differences are found for DEPBT-DA. It is predicted that the presence of water clusters can drastically reduce the conductivities of the charge-transfer molecules. The underlying microscopic mechanism has been discussed.
Place, publisher, year, edition, pages
2006. Vol. 125, no 19, 194703-1-194703-7 p.
Charge transfer, Current voltage characteristics, Electric conductivity, Hydrogen bonds;, Mathematical models, Water, Charge transfer molecules, Molecular junctions, Aromatic compounds
IdentifiersURN: urn:nbn:se:kth:diva-7524DOI: 10.1063/1.2364494ISI: 000242181800066ScopusID: 2-s2.0-33845301692OAI: oai:DiVA.org:kth-7524DiVA: diva2:12574
QC 201008042007-09-282007-09-282010-12-03Bibliographically approved