Ground state study of simple atoms within a nano-scale box

Details Ground state study of simple atoms within a nano-scale box Ground state study of simple atoms within a nano-scale box

2008-04-30

arxiv.org/abs/0804.4839v1

Solid State Communications, 145, 594 (2008)

Physics

Condensed Matter

Other Condensed Matter

9 pages, 5 eps figures, Revtex

Scientific paper

10.1016/j.ssc.2007.12.012

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.

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