WORK FUNCTION CALCULATION FOR THICK METAL SLABS WITH LOCAL PSEUDOPOTENTIALS

Citation
L. Reinaudi et al., WORK FUNCTION CALCULATION FOR THICK METAL SLABS WITH LOCAL PSEUDOPOTENTIALS, Surface science, 372(1-3), 1997, pp. 309-314
Citations number
19
Categorie Soggetti
Chemistry Physical
Journal title
ISSN journal
00396028
Volume
372
Issue
1-3
Year of publication
1997
Pages
309 - 314
Database
ISI
SICI code
0039-6028(1997)372:1-3<309:WFCFTM>2.0.ZU;2-#
Abstract
A new model for the calculation of the work functions of simple metals is presented, taking into account the type of single-crystal surface. It joins elements common to a number of other previous successful mod els employing density functional theory, namely finite metal slabs, lo cal pseudopotentials and the self-consistent solution of an effective Schrodinger equation. Results are presented for the low-index crystal faces of aluminium and lead, and the compact faces of Zn and Mg. Compa rison is made with previous results from other authors.