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Investigations of conductance of photochromic switching molecules
Author(s) -
Speyer Gil,
Li Jun,
Sankey Otto F.
Publication year - 2004
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.200404941
Subject(s) - photochromism , conductance , molecular switch , hamiltonian (control theory) , molecule , density functional theory , molecular orbital , derivative (finance) , chemical physics , metal , chemistry , materials science , computational chemistry , nanotechnology , condensed matter physics , physics , mathematics , organic chemistry , mathematical optimization , financial economics , economics
Recent experimental work has confirmed a dramatic conductance enhancement of more than two orders of magnitude after the optical switching between two molecular isomers of a dithienylethene‐derivative on gold. To determine which dithienylethene‐derivative may be the optimal candidate for use as an optical molecular switch, it is necessary to understand the nature of the conductance switching. To this end, a variety of theoretical tools were employed to study the critical aspects of this unique metal‐molecule‐metal junction. A plane wave based density functional method revealed marked differences between the two isomers with regard to the line‐up of the molecular states and the contact states. A local orbital based density functional method was used to generate a tractable Hamiltonian for a Landauer based transport calculation. Three different derivatives are analyzed to determine which may be an appropriate candidate in a molecular electronic device. (© 2004 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)