Charge transfer states of molecular crystals in contact with a metal

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

Research output: Contribution to journalArticle


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
Issue number12
Publication statusPublished - Dec 1 1972


All Science Journal Classification (ASJC) codes

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

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