Vibrational excitations in weakly coupled single-molecule junctions: A computational analysis

ACS Nano

Volumn 2, Issue 7, 2008, Pages 1445-1451

  Seldenthuis, Johannes S ^a   van der Zant, Herre S J ^a   Ratner, Mark A ^b   Thijssen, Joseph M ^a  

^a DELFT UNIVERSITY OF TECHNOLOGY   (Netherlands)

^b NORTHWESTERN UNIVERSITY   (United States)

Author keywords

Coulomb blockade; Density functional theory; Franck Condon factors; Rate equations; Single molecule junction; Three terminal transport; Vibrational modes

Indexed keywords

COMPUTATIONAL METHODS; DENSITY FUNCTIONAL THEORY; EXCITED STATES; INFRARED SPECTROSCOPY; MOLECULAR SPECTROSCOPY; PROBABILITY DENSITY FUNCTION; SPECTROSCOPIC ANALYSIS; VIBRATIONAL SPECTRA;

AB-INITIO; ARBITRARY NUMBERS; BULK SYSTEMS; CHARGE STATES; COMMODITY HARDWARE; COMPUTATIONAL ANALYSES; CONDUCTANCE MEASUREMENTS; CONJUGATED MOLECULES; COULOMB BLOCKADE; EXCITATION LINES; EXCITED VIBRATIONAL STATES; FRANCK-CONDON FACTORS; GROUND-STATE; LOW TEMPERATURES; MOLECULAR CONTACTS; QUANTITATIVE COMPARISON; RATE EQUATIONS; SINGLE MOLECULES; SINGLE-MOLECULE JUNCTION; SINGLE-MOLECULE JUNCTIONS; THREE-TERMINAL TRANSPORT; VIBRATIONAL EXCITATIONS; VIBRATIONAL MODES; VIBRATIONAL QUANTA;

MOLECULES;

NANOMATERIAL;

ARTICLE; CHEMICAL MODEL; CHEMICAL STRUCTURE; CHEMISTRY; COMPUTER SIMULATION; CONFORMATION; CRYSTALLIZATION; MACROMOLECULE; METHODOLOGY; NANOTECHNOLOGY; PARTICLE SIZE; SURFACE PROPERTY; ULTRASTRUCTURE; VIBRATION;

COMPUTER SIMULATION; CRYSTALLIZATION; MACROMOLECULAR SUBSTANCES; MODELS, CHEMICAL; MODELS, MOLECULAR; MOLECULAR CONFORMATION; NANOSTRUCTURES; NANOTECHNOLOGY; PARTICLE SIZE; SURFACE PROPERTIES; VIBRATION;

EID: 49249099755     PISSN: 19360851     EISSN: 1936086X     Source Type: Journal    
DOI: 10.1021/nn800170h     Document Type: Article

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31. We have also performed measurements on vibrational excitations in OPV-3. However, broadening of the lines due to large couplings to the leads prevents us from obtaining measurements with sufficient resolution to make a quantitative comparison to the calculations possible. The measurements do show the same trends as the calculations. None of the samples show any excitations above 30 meV, and only a few below.