Observation of unimolecular electrical rectification in hexadecylquinolinium tricyanoquinodimethanide

Metzger, Robert M.; Chen, B.; Vuillaume, D.; Lakshmikantham, M. V.; Höpfner, Ulf; Kawai, Tsuyoshi; Baldwin, Jeffrey W.; Wu, Xiaolin; Tachibana, Hiroaki; Sakurai, Hiromi; Cava, Michael P.

doi:10.1016/s0040-6090(98)00662-2

Cited by 24 publications

(12 citation statements)

References 26 publications

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“…A molecular wire is a single molecule (or a few molecules) that forms an electrically conducting bridge between a pair of metallic nano-contacts. In recent years molecular wires have been realized in the laboratory and their electronic transport properties have been measured [1][2][3][4][5][6][7] . There have also been many theoretical advances in modeling such systems 2, and the study of transport in molecular wires continues to be an active area of experimental and theoretical research 32 .…”

Section: Introductionmentioning

confidence: 99%

Theoretical study of photon emission from molecular wires

Buker

Kirczenow

2002

Phys. Rev. B

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We explore theoretically the principles that govern photon emission from single-molecule conductors carrying electric currents between metallic contacts. The molecule and contacts are represented by a generic tight-binding model. The electric current is calculated using Landauer theory and the photon emission rate is obtained using Fermi's golden rule. The bias-dependence of the electronic structure of the molecular wire is included in the theory in a simple way. Conditions under which significant photon emission should occur are identified and photon spectra are calculated. We predict the photon emission rate to be more sensitive than the electric current to coupling asymmetries between the molecule and contacts. This has important implications for the design and interpretation of STM experiments searching for electroluminescence from individual molecules. We discuss how electroluminescence may be used to measure important characteristics of the electronic structure of molecular wires such as the HOMO-LUMO gap and location of the Fermi level of the contacts relative to the HOMO and LUMO. The feasibility of observing photon emission from Au/benzene-dithiolate molecular wires is also discussed.Comment: Physical Review B, in pres

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Section: Introductionmentioning

confidence: 99%

Theoretical study of photon emission from molecular wires

Buker

Kirczenow

2002

Phys. Rev. B

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“…Recently, there has been a renewed surge of interest in ET across organic molecules because of its potential application in electronic devices. [12][13][14][15][16][17][18][19][20][21][22][23] However, there seems to be lack of effort focused on developing a fundamental understanding of ET in organic molecules for potential applications as electronic device elements. Under appropriate conditions, a single molecule or a combination of molecular units can be used as a traditional microelectronic device element, such as a conducting wire, a capacitor, a rectifier, or a transistor.…”

Section: Introductionmentioning

confidence: 99%

Ab initio Hartree–Fock study of electron transfer in organic molecules

Pati

Karna

2001

The Journal of Chemical Physics

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Ab initio calculation of the electronic structures of the Φ 3 ground and Φ 5 excited states of CoHElectron transfer ͑ET͒ in -bonded organic cage structures ͑bicyclo͓1.1.1͔pentane, cubane, and bicyclo͓2.2.2͔octane͒ has been studied with the help of ab initio Hartree-Fock calculations in the framework of a two-state model. The calculated values of the ET coupling matrix element V AB exhibit strong dependence on the basis set employed. A minimal basis set underestimates the value of V AB with respect to an extended ͑double-zeta and polarization͒ basis set. The ET shows correlation with the electronic and geometrical structure of the molecules studied. It is found that the more strained the chemical bonds in the cage structure are, the stronger is the coupling between the two states participating in ET. Furthermore, the ET matrix element V AB is calculated to have its maximum value when the two end groups attached to the cage structures are coplanar, and its minimum value when two end groups are perpendicular to each other. However, for coplanar end-groups, minimal changes are noted in the value of V AB with respect to the rotation of the -bonded cage. The dependence of ET on the relative orientation of the planes of the end groups offers a mechanism for designing molecular switches.

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“…During the past few years there have been several remarkable experiments measuring electrical conduction through small organic molecules connecting nanoscale metallic contacts. [1][2][3][4][5][6] The experiments showed that these novel molecular wire systems have a variety of interesting transport properties such as rectification, 3 negative differential resistance, 7 and switching behavior 4 to name just a few. There has also been theoretical work providing insights into the measured phenomena.…”

Section: Introductionmentioning

confidence: 99%

Models of electron transport through organic molecular monolayers self-assembled on nanoscale metallic contacts

Emberly¹,

Kirczenow

2001

Phys. Rev. B

127

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We propose a model of electrical conduction through self-assembled monolayers ͑SAM's͒ of organic molecules that bridge the gap between a pair of nanoscale metallic contacts. In this model each molecule bonds chemically to only one of the contacts. For dense SAM's the dominant electric current path is through two overlapping molecules each bonded to a different metal contact whereas for dilute SAM's the current flows through a single molecule. The model accounts quantitatively for the experimental data of M. A. Reed et al. ͓Science 278, 252 ͑1997͔͒ on gold break junctions containing benzene-dithiol ͑BDT͒ SAM's, including the magnitude of the measured differential conductance. It also accounts for the striking differences between the data on the Au/BDT system and the recent measurements of J. Reichert et al. ͓cond-mat/0106219, 2001 ͑unpublished͔͒ on a somewhat different system, namely, the strong asymmetry of the current-voltage characteristic and the larger size of the differential conductance found in latter experiments. We also present calculations of electron transport through dense and dilute SAM's of SC 6 H 4 S-CH 3 molecules. Experiments on these systems should test the validity of the proposed model.

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Observation of unimolecular electrical rectification in hexadecylquinolinium tricyanoquinodimethanide

Cited by 24 publications

References 26 publications

Theoretical study of photon emission from molecular wires

Theoretical study of photon emission from molecular wires

Ab initio Hartree–Fock study of electron transfer in organic molecules

Models of electron transport through organic molecular monolayers self-assembled on nanoscale metallic contacts

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