Density functional calculations for liquid metal surfaces - Sorbonne Université
Article Dans Une Revue Journal of Physics C: Solid State Physics Année : 1983

Density functional calculations for liquid metal surfaces

Résumé

Various forms for the ion density profiles of Cs and Na have been tested in the density functional formalism. The large oscillations expected for Coulombic systems are largely suppressed by the pseudopotential. While oscillatory profiles give some improvement in surface tension, the values obtained are still about twice the experimental ones. It is concluded that the treatment of the pseudopotential or the gradient expansion of the functional is responsible for the unsatisfactory results obtained.

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Chimie

Dates et versions

hal-04708712 , version 1 (25-09-2024)

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J Goodisman, Martin Luc Rosinberg. Density functional calculations for liquid metal surfaces. Journal of Physics C: Solid State Physics, 1983, 16 (6), pp.1143-1152. ⟨10.1088/0022-3719/16/6/020⟩. ⟨hal-04708712⟩
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