Modulation of molecular conductance induced by electrode atomic species and interface geometry

Tarakeshwar Pilarisetty, Juan Jose Palacios, Dae M. Kim

Research output: Contribution to journalArticle

11 Citations (Scopus)

Abstract

We present a systematic theoretical investigation of the interaction of an organic molecule with gold and palladium electrodes. We show that the chemical nature of the electrode elicits significant geometrical changes in the molecule. These changes, which are characteristic of the electrode atomic species and the interface geometry, are shown to occur at distances as great as 10 Å from the interface, leading to a significant modification of the inherent electronic properties of the molecule. In certain interface geometries, the highest occupied molecular orbital (HOMO) of the palladium-contacted molecule exhibits enhanced charge delocalization at the center of the molecule, compared to gold. Also, the energy gap between the conductance peak of the lowest unoccupied molecular orbital (LUMO) and the Fermi level is smaller for the case of the palladium electrode, thereby giving rise to a higher current level at a given bias than the gold-contacted molecule. These results indicate that an optimal choice of the atomic species and contact geometry could lead to significantly enhanced conductance of molecular devices and could serve as a viable alternative to molecular derivatization.

Original languageEnglish (US)
Pages (from-to)7456-7462
Number of pages7
JournalJournal of Physical Chemistry B
Volume110
Issue number14
DOIs
StatePublished - Apr 13 2006
Externally publishedYes

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Electrodes
Palladium
Modulation
Gold
modulation
Molecules
electrodes
Geometry
geometry
palladium
molecules
Molecular orbitals
gold
molecular orbitals
Fermi level
Electronic properties
Equipment and Supplies
high current
Energy gap
electronics

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

Cite this

Modulation of molecular conductance induced by electrode atomic species and interface geometry. / Pilarisetty, Tarakeshwar; Jose Palacios, Juan; Kim, Dae M.

In: Journal of Physical Chemistry B, Vol. 110, No. 14, 13.04.2006, p. 7456-7462.

Research output: Contribution to journalArticle

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AB - We present a systematic theoretical investigation of the interaction of an organic molecule with gold and palladium electrodes. We show that the chemical nature of the electrode elicits significant geometrical changes in the molecule. These changes, which are characteristic of the electrode atomic species and the interface geometry, are shown to occur at distances as great as 10 Å from the interface, leading to a significant modification of the inherent electronic properties of the molecule. In certain interface geometries, the highest occupied molecular orbital (HOMO) of the palladium-contacted molecule exhibits enhanced charge delocalization at the center of the molecule, compared to gold. Also, the energy gap between the conductance peak of the lowest unoccupied molecular orbital (LUMO) and the Fermi level is smaller for the case of the palladium electrode, thereby giving rise to a higher current level at a given bias than the gold-contacted molecule. These results indicate that an optimal choice of the atomic species and contact geometry could lead to significantly enhanced conductance of molecular devices and could serve as a viable alternative to molecular derivatization.

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