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- W3007662020 endingPage "112765" @default.
- W3007662020 startingPage "112765" @default.
- W3007662020 abstract "Douglas-Kroll-Hess calculations of bond lengths, binding energies, HOMO-LUMO energy gaps, vertical ionization potentials and electron affinities, dissociation energies, second-order difference of total energies, polarizabilities, and spin magnetic moments of small rhodium cluster are carried out using the BLYP functional along with the all-electron TZP+1d-DKH basis set. Our results agree well with the experimental values available in the literature. Overall, the spin magnetic moments computed in this work are the best published to date. These findings certainly add credibility to the ground state geometrical structures reported by us, which do not always coincide with the structures found earlier. Rh8 and Rh12 are the most stable clusters, while Rh5 and Rh7 are the most reactive. Mean dipole polarizabilities and polarizability anisotropies are also reported. It is the first time that these electrical properties are calculated and they are useful for understanding the electronic structures of the Rhn clusters." @default.
- W3007662020 created "2020-03-06" @default.
- W3007662020 creator A5033280289 @default.
- W3007662020 creator A5082717350 @default.
- W3007662020 date "2020-05-01" @default.
- W3007662020 modified "2023-09-24" @default.
- W3007662020 title "Structural, electronic, electrical, and magnetic properties of Rh (1 ≤ n ≤ 13) clusters" @default.
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- W3007662020 doi "https://doi.org/10.1016/j.comptc.2020.112765" @default.
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