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• W2099740734 abstract "Simplified theories of transition metal electronic structure have been postulated for many decades. We test one such approximation, namely separate treatments of d (valence) and s/p (conduction) electrons in transition metal clusters, within a density functional theory (DFT) formalism. Two different basic approaches are considered: (a) an independent-band approximation, in which the d- and s/p-bands interact only via the ρ-dependent components of the Kohn–Sham operator; and (b) a more realistic approximation, in which the lowest-energy d- and s/p-orbitals (separately derived) are allowed to interact through explicit off-diagonal coupling matrix elements. The results are presented for the energy differences among three structural forms (icosahedral, cuboctahedral, and truncated decahedral) of 13-atom Ni and Pt clusters. We demonstrate that an explicit decoupling of the d- and s/p-bands does not produce accurate results for the clusters considered, not even for nickel, i.e., the transition metal for which d–s/p mixing should be at its minimum. By contrast, allowing the lowest-energy orbitals of the two separate bands to interact improves the results considerably, and ensures a fair description of metal–metal bonding. This finding suggests that simplified models that exclude explicit d–s/p coupling should be employed with caution. © 2004 Wiley Periodicals, Inc. Int J Quantum Chem, 2004" @default.
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• W2099740734 date "2004-01-01" @default.
• W2099740734 modified "2023-10-17" @default.
• W2099740734 title "Separability between valence and conduction bands in transition metal clusters" @default.
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• W2099740734 doi "https://doi.org/10.1002/qua.20192" @default.
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