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- W2024774360 abstract "We have investigated adsorption of a single H atom onto a charge-neutral ${mathrm{B}}_{12}$${mathrm{H}}_{12}$ cluster, which simulates one of the subunits of an icosahedral boride. Five different paths of approach are considered for the H atom. At the level of fourth-order Moller-Plesset perturbation theory, only one of these paths leads to an equilibrium position in which the adsorption energy is positive. Although H can pass inside the icosahedral ${mathrm{B}}_{12}$ cage, the most stable position is outside the cage, corresponding approximately to the position for which electronic charge transfer to the ${mathrm{B}}_{12}$ cage is a maximum. A comparison is carried out between the charge densities and one-electron energy levels of the cluster in the absence and presence of the adsorbate." @default.
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- W2024774360 date "1992-02-15" @default.
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- W2024774360 title "Adsorption of monatomic hydrogen in icosahedral borides" @default.
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- W2024774360 doi "https://doi.org/10.1103/physrevb.45.3680" @default.
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