Hydrogen adsorption on the (0001) beryllium surface is modeled using a Be45 cluster containing seven layers. The ab initio Hartree–Fock calculations employ effective core potentials and full D3h point group symmetry. Six low-lying electron configurations are investigated and the effect of electron spin coupling on the adsorption process is discussed. The adsorption of H on Be is calculated to be stable by 20 kcal/mol and lowers the work function by 1.3 eV.
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Marino et al. (1991) studied this question.
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