Charge transfer states of molecular crystals in contact with a metal

Simon Joong-woong Pak, Sang I.L. Choi

Research output: Contribution to journalArticle

Abstract

A quantum mechanical model study of electronic states of a molecular crystal in contact with a metal is made. A molecular crystal is represented by the parameters: intermolecular spacing, electron affinity of a constituent molecule, dielectric constant, charge transfer matrix, and polarization energy of the molecular crystal. A set of difference equations is established and solved for the energy eigenvalues and eigenfunctions under the assumption that the interaction between a transferred electron and a metal is that of electrostatic image potential. Appearance of lower energy bands corresponding to an electron localized in the x direction and one continuum energy spectrum representing the conducting state of an excess electron in the molecular crystal is noted. Also, the transferred electron density is calculated for each energy band.

Original languageEnglish (US)
Pages (from-to)5163-5170
Number of pages8
JournalThe Journal of Chemical Physics
Volume57
Issue number12
StatePublished - Dec 1 1972

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Molecular crystals
Charge transfer
Metals
charge transfer
Band structure
metals
crystals
energy bands
Electrons
Electron affinity
electrons
difference equations
Electronic states
Difference equations
electron affinity
Eigenvalues and eigenfunctions
Carrier concentration
Electrostatics
eigenvectors
energy spectra

All Science Journal Classification (ASJC) codes

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

Cite this

Pak, Simon Joong-woong ; Choi, Sang I.L. / Charge transfer states of molecular crystals in contact with a metal. In: The Journal of Chemical Physics. 1972 ; Vol. 57, No. 12. pp. 5163-5170.
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Charge transfer states of molecular crystals in contact with a metal. / Pak, Simon Joong-woong; Choi, Sang I.L.

In: The Journal of Chemical Physics, Vol. 57, No. 12, 01.12.1972, p. 5163-5170.

Research output: Contribution to journalArticle

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