Physical Sciences and Mathematics Commons^™

Calculated Electronic Profiles For Liquid-Metal Surfaces, Jerry Goodisman

Chemistry - All Scholarship

The electronic density profile for a liquid-metal surface can be calculated by solving the self-consistent Lang-Kohn equations for the electronic wave functions. One requires a surface density profile for the ion cores, which enters the electrostatic and pseudopotential parts of the electronic Hamiltonian. We use oscillatory profiles, suggested by those found by molecular-dynamics simulations on a pseudoatom model. Calculating surface potentials and work functions, we obtain excellent agreement with experiment (within 0.2 eV). It is shown that use of either step-function ion profiles or a simple variational method leads to serious errors (12 eV) for these quantities.