“School of Physic”
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| Paper IPM / Physic / 8339 |
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We numerically study the ground state properties of endohedrally and
exohedrally confined hydrogen (H) or helium (He) atom by a molecule
of C60. Our study is based on Diffusion Monte Carlo method. We
calculate the effects of centered and off-centered H- or He-atom on
the ground state properties and describe the variation of ground
state energies due to the C60 parameters and confined atomic
nuclei positions. Finally, we calculate the electron distributions
along different axes in a wide range of C60 parameters.
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