A conformational study of the influence of vibrations on conduction in molecular wires

Maxine Olson, Yi Mao, Theresa Windus, Mathieu Kemp, Mark Ratner, Natalia Léon, Vladimiro Mujica

Research output: Contribution to journalArticle

57 Citations (Scopus)

Abstract

We present two examples of the influence of vibrations on electronic transport in molecular wires. Conductance is computed using a scattering approach and the effect of vibrations is included in a static picture where the conductance is computed for a sample of nuclear geometries. The physical picture involved is that of electrons tunneling elastically through variable geometries, and is a first approach to the real problem of inelastic scattering and dynamical electron-phonon coupling. The first example corresponds to a one-dimensional tight-binding model wire, where we study changes in conduction as a consequence of dimerization and soliton formation. In the second example, we consider a more realistic wire, a p-benzene-dithiol molecule, described with an extended Huckel Hamiltonian. We calculate the conductance for different distorted geometries obtained by taking displacements along the normal modes. For the tight-binding wire, we obtain important changes in the linear current depending on the location of the soliton deformation and the magnitude of dimerization. The effect is traced back to the strong influence geometry has on the electronic structure of the wire, whose overlap with the leads determines the current. For the p-benzene-dithiol case, we find a weak dependence of the effective coupling on the nature of the vibrational mode.

Original languageEnglish (US)
Pages (from-to)941-947
Number of pages7
JournalJournal of Physical Chemistry B
Volume102
Issue number6
StatePublished - Feb 5 1998
Externally publishedYes

Fingerprint

wire
Wire
conduction
vibration
Dimerization
Geometry
dimerization
geometry
Benzene
Solitons
thiols
solitary waves
benzene
Hamiltonians
Inelastic scattering
Electron tunneling
electron tunneling
Electronic structure
vibration mode
inelastic scattering

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Engineering(all)

Cite this

Olson, M., Mao, Y., Windus, T., Kemp, M., Ratner, M., Léon, N., & Mujica, V. (1998). A conformational study of the influence of vibrations on conduction in molecular wires. Journal of Physical Chemistry B, 102(6), 941-947.

A conformational study of the influence of vibrations on conduction in molecular wires. / Olson, Maxine; Mao, Yi; Windus, Theresa; Kemp, Mathieu; Ratner, Mark; Léon, Natalia; Mujica, Vladimiro.

In: Journal of Physical Chemistry B, Vol. 102, No. 6, 05.02.1998, p. 941-947.

Research output: Contribution to journalArticle

Olson, M, Mao, Y, Windus, T, Kemp, M, Ratner, M, Léon, N & Mujica, V 1998, 'A conformational study of the influence of vibrations on conduction in molecular wires', Journal of Physical Chemistry B, vol. 102, no. 6, pp. 941-947.
Olson M, Mao Y, Windus T, Kemp M, Ratner M, Léon N et al. A conformational study of the influence of vibrations on conduction in molecular wires. Journal of Physical Chemistry B. 1998 Feb 5;102(6):941-947.
Olson, Maxine ; Mao, Yi ; Windus, Theresa ; Kemp, Mathieu ; Ratner, Mark ; Léon, Natalia ; Mujica, Vladimiro. / A conformational study of the influence of vibrations on conduction in molecular wires. In: Journal of Physical Chemistry B. 1998 ; Vol. 102, No. 6. pp. 941-947.
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