Accession Number : AD0701344

Title :   THEORY OF METAL SURFACE: CHARGE DENSITY AND SURFACE ENERGY.

Descriptive Note : Technical rept.,

Corporate Author : CALIFORNIA UNIV SAN DIEGO LA JOLLA DEPT OF PHYSICS

Personal Author(s) : Lang,N. D. ; Kohn ,W.

Report Date : 22 JAN 1970

Pagination or Media Count : 52

Abstract : The first part of this paper deals with the jellium model of a metal surface. The theory of the inhomogeneous electron gas, with local exchange and correlation energies, is used. Self-consistent electron density distributions are obtained. The surface energy is found to be negative for high densities (r sub s = or < 2.5). In the second part, two corrections to the surface energy are calculated which arise when the positive background model is replaced by a pseudopotential model of the ions. One correction is a cleavage energy of a classical neutralized lattice, the other an interaction energy of the pseudopotentials with the electrons. Both of these corrections are essential at higher densities (r sub s = or < 4). The resulting surface energy is in semiquantitative agreement with surface-tension measurements for eight simple metals (Li, Na, K, Rb, Cs, Mg, Zn, Al), typical errors being about 25%. For Pb there is a serious disagreement. (Author)

Descriptors :   (*METALS, SURFACES), (*LIQUID METALS, INTERFACIAL TENSION), BAND THEORY OF SOLIDS, ELECTRON DENSITY, ALUMINUM, CESIUM, LEAD(METAL), LITHIUM, MAGNESIUM, POTASSIUM, RUBIDIUM, SODIUM, ZINC

Subject Categories : Physical Chemistry
      Solid State Physics

Distribution Statement : APPROVED FOR PUBLIC RELEASE