Wave packet propagation study of the charge transfer interaction in the F −–Cu(1 1 1) and –Ag(1 1 1) systems

• Published in: Surface science Vol. 487; no. 1; pp. 243 - 257
• Main Authors: Borisov, A.G., Gauyacq, J.P., Shabanov, S.V.
• Format: Journal Article
• Language: English
• Published: Lausanne Elsevier B.V 20.07.2001; Amsterdam Elsevier Science; New York, NY
• Subjects: Atom–solid interactions; Condensed matter: electronic structure, electrical, magnetic, and optical properties; Copper; Electrical transport (conductivity, resistivity, mobility, etc.); Electronic structure and electrical properties of surfaces, interfaces, thin films and low-dimensional structures; Exact sciences and technology; Metallic surfaces; Physics; Silver; Surface and interface electron states; Surface conductivity and carrier phenomena; Surface states, band structure, electron density of states; Metallic surfaces; Electrical transport (conductivity, resistivity, mobility, etc.); Silver; Atom–solid interactions; Copper; Negative ions; Electronic structure; Wave propagation; Transition elements; Theoretical study; Charge transfer; Surface states; Fluorine ions; Wave packets
• ISSN: 0039-6028; 1879-2758
• DOI: 10.1016/S0039-6028(01)01102-5

The electron transfer between an F − ion and Cu(1 1 1) and Ag(1 1 1) surfaces is studied by the wave packet propagation (WPP) method in order to determine specifics of the charge transfer interaction between the negative ion and the metal surface due to the projected band gap. A new modeling of the F − ion is developed that allows one to take into account the six quasi-equivalent electrons of F − which are a priori active in the charge transfer process. The new model invokes methods of constrained quantum dynamics. The six-electron problem is transformed to two one-electron problems linked via a constraint. The projection method is used to develop a WPP subject to the modeling constraint. The characteristics (energy and width) of the ion F − ion level interacting with the two surfaces are determined and discussed in connection with the surface projected band gap.