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, Jean-Luc Bredas*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

22 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 languageEnglish (US)
Pages (from-to)10493-10499
Number of pages7
JournalJournal of Chemical Physics
Volume115
Issue number22
DOIs
StatePublished - Dec 8 2001

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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