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  • PhysRevB.81.035409

    Rights statement: © 2010 The American Physical Society

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Electron transport through ribbonlike molecular wires calculated using density-functional theory and Green's function formalism

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Electron transport through ribbonlike molecular wires calculated using density-functional theory and Green's function formalism. / Visontai, David; Grace, Iain; Lambert, Colin.
In: Physical review B, Vol. 81, No. 3, 035409, 08.01.2010.

Research output: Contribution to Journal/Magazine › Journal article › peer-review

Harvard

Visontai, D, Grace, I & Lambert, C 2010, 'Electron transport through ribbonlike molecular wires calculated using density-functional theory and Green's function formalism', Physical review B, vol. 81, no. 3, 035409. https://doi.org/10.1103/PhysRevB.81.035409

APA

Visontai, D., Grace, I., & Lambert, C. (2010). Electron transport through ribbonlike molecular wires calculated using density-functional theory and Green's function formalism. Physical review B, 81(3), Article 035409. https://doi.org/10.1103/PhysRevB.81.035409

Vancouver

Visontai D, Grace I, Lambert C. Electron transport through ribbonlike molecular wires calculated using density-functional theory and Green's function formalism. Physical review B. 2010 Jan 8;81(3):035409. doi: 10.1103/PhysRevB.81.035409

Author

Visontai, David ; Grace, Iain ; Lambert, Colin. / Electron transport through ribbonlike molecular wires calculated using density-functional theory and Green's function formalism. In: Physical review B. 2010 ; Vol. 81, No. 3.

Bibtex

@article{68082c1887f94ac893ce8e2ba5e60f5a,
title = "Electron transport through ribbonlike molecular wires calculated using density-functional theory and Green's function formalism",
abstract = "We study the length dependence of electron transport through three families of rigid, ribbonlike molecular wires. These series of molecules, known as polyacene dithiolates, polyphenanthrene dithiolates, and polyfluorene dithiolates, represent the ultimate graphene nanoribbons. We find that acenes are the most attractive candidates for low-resistance molecular-scale wires because the low-bias conductance of the fluorene- and phenanthrene-based families is shown to decrease exponentially with length, with inverse decay lengths of beta = 0.29 angstrom(-1) and beta = 0.37 angstrom(-1), respectively. In contrast, the conductance of the acene-based series is found to oscillate with length due to quantum interference. The period of oscillation is determined by the Fermi wave vector of an infinite acene chain and is approximately 10 angstrom. Details of the oscillations are sensitive to the position of thiol end groups and in the case of {"}para{"} end groups, the conductance is found initially to increase with length.",
author = "David Visontai and Iain Grace and Colin Lambert",
note = "{\textcopyright} 2010 The American Physical Society",
year = "2010",
month = jan,
day = "8",
doi = "10.1103/PhysRevB.81.035409",
language = "English",
volume = "81",
journal = "Physical review B",
issn = "1098-0121",
publisher = "AMER PHYSICAL SOC",
number = "3",

}

RIS

TY - JOUR

T1 - Electron transport through ribbonlike molecular wires calculated using density-functional theory and Green's function formalism

AU - Visontai, David

AU - Grace, Iain

AU - Lambert, Colin

N1 - © 2010 The American Physical Society

PY - 2010/1/8

Y1 - 2010/1/8

N2 - We study the length dependence of electron transport through three families of rigid, ribbonlike molecular wires. These series of molecules, known as polyacene dithiolates, polyphenanthrene dithiolates, and polyfluorene dithiolates, represent the ultimate graphene nanoribbons. We find that acenes are the most attractive candidates for low-resistance molecular-scale wires because the low-bias conductance of the fluorene- and phenanthrene-based families is shown to decrease exponentially with length, with inverse decay lengths of beta = 0.29 angstrom(-1) and beta = 0.37 angstrom(-1), respectively. In contrast, the conductance of the acene-based series is found to oscillate with length due to quantum interference. The period of oscillation is determined by the Fermi wave vector of an infinite acene chain and is approximately 10 angstrom. Details of the oscillations are sensitive to the position of thiol end groups and in the case of "para" end groups, the conductance is found initially to increase with length.

AB - We study the length dependence of electron transport through three families of rigid, ribbonlike molecular wires. These series of molecules, known as polyacene dithiolates, polyphenanthrene dithiolates, and polyfluorene dithiolates, represent the ultimate graphene nanoribbons. We find that acenes are the most attractive candidates for low-resistance molecular-scale wires because the low-bias conductance of the fluorene- and phenanthrene-based families is shown to decrease exponentially with length, with inverse decay lengths of beta = 0.29 angstrom(-1) and beta = 0.37 angstrom(-1), respectively. In contrast, the conductance of the acene-based series is found to oscillate with length due to quantum interference. The period of oscillation is determined by the Fermi wave vector of an infinite acene chain and is approximately 10 angstrom. Details of the oscillations are sensitive to the position of thiol end groups and in the case of "para" end groups, the conductance is found initially to increase with length.

U2 - 10.1103/PhysRevB.81.035409

DO - 10.1103/PhysRevB.81.035409

M3 - Journal article

VL - 81

JO - Physical review B

JF - Physical review B

SN - 1098-0121

IS - 3

M1 - 035409

ER -