Path-integral molecular-dynamics calculation of the conduction-band energy of excess electrons in fluid argon

Author

Lopez-Castillo, J.-M. ; Frongillo, Y. ; Plenkiewicz, B. ; Jay-Gerin, J.-P.

Author_Institution

Fac. de Med., Sherbrooke Univ., Que., Canada

fYear

1990

fDate

10-14 Sep 1990

Firstpage

66

Lastpage

70

Abstract

Path-integral molecular-dynamics simulations are used to calculate the energy V₀ of excess electrons in liquid argon at various densities in the gas-phase region. Using the same electron-argon interaction potential, V₀ is also calculated within the framework of the Wigner-Seitz model. Both calculations agree with experiment. The excess electron is found to be delocalized over about a thousand atoms, which could explain why the Wigner-Seitz mean-field calculation agrees so well with the measured data

Keywords

argon; conduction bands; liquid theory; molecular dynamics method; Wigner-Seitz model; conduction-band energy; delocalized electron; electron interaction potential; excess electrons; gas-phase region; liquid Ar; mean-field calculation; path integral molecular dynamics simulation; Argon; Atomic measurements; Charge carrier processes; Displays; Electron mobility; Elementary particle vacuum; Fluid dynamics; Polarization; Tail; Thermal force;

fLanguage

English

Publisher

ieee

Conference_Titel

Conduction and Breakdown in Dielectric Liquids, 1990. ICDL 1990. Conference Record., 10th International Conference on

Conference_Location

Grenoble

Type

conf

DOI

10.1109/ICDL.1990.202860

Filename

202860