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• W2015823221 abstract "Density functional theory predicts significant differences in the preferred structures of endohedral M@Ge10z (M = Ni, Pd, Pt; z = 0, 2−, 4−) clusters upon a change of the central metal atom in otherwise isoelectronic systems. For the neutral clusters M@Ge10 the global minima are singlet bicapped square antiprisms. However, triplet regular pentagonal prismatic structures become increasingly energetically competitive in the series Ni → Pd → Pt. The pentagonal prismatic dianions M@Ge102− (M = Ni, Pd, Pt) appear to have closed shell structures and are the global minima for palladium and platinum. However, the global minimum for Ni@Ge102− is the capped square antiprism suggested by the Wade−Mingos rules. A number of singlet low-energy unsymmetrical structures are found for the tetraanions M@Ge104−. However, for the palladium and platinum tetraanions triplet pentagonal prismatic structures are energetically competitive with the unsymmetrical structures." @default.
• W2015823221 created "2016-06-24" @default.
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• W2015823221 date "2008-12-24" @default.
• W2015823221 modified "2023-10-18" @default.
• W2015823221 title "Endohedral Nickel, Palladium, and Platinum Atoms in 10-Vertex Germanium Clusters: Competition between Bicapped Square Antiprismatic and Pentagonal Prismatic Structures" @default.
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• W2015823221 doi "https://doi.org/10.1021/jp8066074" @default.
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