Title :
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
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;
Conference_Titel :
Conduction and Breakdown in Dielectric Liquids, 1990. ICDL 1990. Conference Record., 10th International Conference on
Conference_Location :
Grenoble
DOI :
10.1109/ICDL.1990.202860
