Journal of Chemical Physics, Vol.112, No.24, 10998-11004, 2000
An atomically detailed description of metal-dielectric interfaces: The crossover from surface to bulk conducting properties of Ag-Xe
An atomically detailed simulation method designed to be efficacious for modeling conduction properties of closed shell atoms or molecules resident at interfaces that was developed earlier is applied to a metal-dielectric interface of Ag-Xe. The effective mass of conduction electrons resident at Ag-Xe interfaces as a function of the number of layers of xenon present has been measured experimentally by the Harris group [J. D. McNeill, R. L. Lingle, Jr., R. E. Jordan, D. F. Padowitz, and C. B. Harris, J. Chem. Phys. 105, 3883 (1996)]. Here a simple yet effective theoretical model of the interface is developed and the effective mass that results is in quantitative agreement with the empirical measurements. The effective mass of a conduction electron is calculated by solving the Schrodinger-Bloch equation using Lanczos grid methods to obtain the Bloch wave vector (k) dependent energies. The metal is treated as a continuum within the effective mass approximation for the purpose of calculating the eigenenergies. To model the explicit potential energy functions, the electron-atom interaction is taken as a local pseudopotential that is fit to simultaneously reproduce the experimentally measured gas phase s-, p-, and d-wave scattering phase shifts. In simulating the interfacial environment the potential energy interaction between the electron and xenon atoms is modified to account for many-body polarization effects. This approach shows promise in modeling the conduction properties of more complex interfacial environments, including those of technological interest.