A density functional model for tuning the charge transfer between a transition metal electrode and a chemisorbed molecule via the electrode potential

Xavier Crispin; V. M. Geskin; C. Bureau; R. Lazzaroni; W. Schmickler; J. L. Brédas

doi:10.1063/1.1416126

A density functional model for tuning the charge transfer between a transition metal electrode and a chemisorbed molecule via the electrode potential

Xavier Crispin, V. M. Geskin, C. Bureau, R. Lazzaroni, W. Schmickler, J. L. Brédas^*

^*Corresponding author for this work

Research output: Contribution to journal › Article › peer-review

25 Scopus citations

Abstract

A "cluster/molecule+point charges" model is used to describe the interaction between chemisorbed molecules and a polarized metal electrode in an electrolyte solution. This double layer model appears to be self-consistent. Charge transfer between acrylonitrile and a nickel cathode is described by this model.

Original language	English (US)
Pages (from-to)	10493-10499
Number of pages	7
Journal	JOURNAL OF CHEMICAL PHYSICS
Volume	115
Issue number	22
DOIs	https://doi.org/10.1063/1.1416126
State	Published - Dec 8 2001
Externally published	Yes

ASJC Scopus subject areas

General Physics and Astronomy
Physical and Theoretical Chemistry

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10.1063/1.1416126

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abstract = "A {"}cluster/molecule+point charges{"} model is used to describe the interaction between chemisorbed molecules and a polarized metal electrode in an electrolyte solution. This double layer model appears to be self-consistent. Charge transfer between acrylonitrile and a nickel cathode is described by this model.",

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AU - Crispin, Xavier

AU - Geskin, V. M.

AU - Bureau, C.

AU - Lazzaroni, R.

AU - Schmickler, W.

AU - Brédas, J. L.

PY - 2001/12/8

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AB - A "cluster/molecule+point charges" model is used to describe the interaction between chemisorbed molecules and a polarized metal electrode in an electrolyte solution. This double layer model appears to be self-consistent. Charge transfer between acrylonitrile and a nickel cathode is described by this model.

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DO - 10.1063/1.1416126

M3 - Article

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JF - JOURNAL OF CHEMICAL PHYSICS

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A density functional model for tuning the charge transfer between a transition metal electrode and a chemisorbed molecule via the electrode potential

Abstract

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