Document Type

Article

Date

10-15-1985

Embargo Period

2-6-2013

Keywords

chemistry

Disciplines

Chemistry

Description/Abstract

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.

Additional Information

Copyright 1985 Physical Review B Condensed Matter. This article may be downloaded for personal use only. Any other use requires prior permission of the author and Physical Review B Condensed Matter.

The article may be found at http://prb.aps.org/abstract/PRB/v32/i8/p4835_1

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Creative Commons License

Creative Commons License
This work is licensed under a Creative Commons Attribution 3.0 License.

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Chemistry Commons

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