1 research outputs found
Ground state study of simple atoms within a nano-scale box
Ground state energies for confined hydrogen (H) and helium (He) atoms, inside
a penetrable/impenetrable compartment have been calculated using Diffusion
Monte Carlo (DMC) method. Specifically, we have investigated spherical and
ellipsoidal encompassing compartments of a few nanometer size. The potential is
held fixed at a constant value on the surface of the compartment and beyond.
The dependence of ground state energy on the geometrical characteristics of the
compartment as well as the potential value on its surface has been thoroughly
explored. In addition, we have investigated the cases where the nucleus
location is off the geometrical centre of the compartment.Comment: 9 pages, 5 eps figures, Revte