Quantum chemistry studies on electronic properties of CN adsorbed on silver electrodes

W.F. Lin, Z.Q. Tian, S.G. Sun, Z.W. Tian

Research output: Contribution to journalArticle

10 Citations (Scopus)

Abstract

The electronic properties of CN adsorbed on Ag electrodes at different potentials have been studied by using the method of self-consistent-charge discrete variational Xa (SCC-DV-Xa) cluster calculations. It is shown that the binding of NCAg is dominated by both electrostatic and polarization effects derived from the charge of CN, and that the transfer of s charge from CN to silver is the largest donation contribution. The electrode potential influences this charge transfer process and the interaction between CN adsorbate and silver electrode. The results of quantum chemistry calculations fit well with the experimental data of in situ spectroscopic studies on the CN/Ag electrode systems.
Original languageEnglish
Pages (from-to)211-213
Number of pages3
JournalElectrochimica Acta
Volume37
Issue number2
Publication statusPublished - 01 Feb 1992

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