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 mod eling conduction properties of closed shell atoms or molecules resident at interfaces that was developed earlier is applied to a metal-dielectric inte rface of Ag-Xe. The effective mass of conduction electrons resident at Ag-X e interfaces as a function of the number of layers of xenon present has bee n 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, 3 883 (1996)]. Here a simple yet effective theoretical model of the interface is developed and the effective mass that results is in quantitative agreem ent with the empirical measurements. The effective mass of a conduction ele ctron is calculated by solving the Schrodinger-Bloch equation using Lanczos grid methods to obtain the Bloch wave vector (k) dependent energies. The m etal is treated as a continuum within the effective mass approximation for the purpose of calculating the eigenenergies. To model the explicit potenti al energy functions, the electron-atom interaction is taken as a local pseu dopotential that is fit to simultaneously reproduce the experimentally meas ured gas phase s-, p-, and d-wave scattering phase shifts. In simulating th e interfacial environment the potential energy interaction between the elec tron and xenon atoms is modified to account for many-body polarization effe cts. This approach shows promise in modeling the conduction properties of m ore complex interfacial environments, including those of technological inte rest. (C) 2000 American Institute of Physics. [S0021-9606(00)50624-2].