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• W2103722252 abstract "Abstract Density functional theory (DFT) at the hybrid B3LYP level has been applied to the germanium clusters Ge 14 z ( z = –8, –6, –4, –2, 0, +2, +4) starting from seven different initial configurations. An O h omnicapped cube structure is the most stable for Ge 14 2– followed by a hexagonal antiprism structure with a relative energy of 42.7 kcal/mol. The lowest‐energy structure for neutral Ge 14 is a triplet omnicapped cube with full O h symmetry followed by a singlet omnicapped cube compressed to D 4 h symmetry through Jahn–Teller distortion. The lowest energy Ge 14 2+ structure is also an O h structure derived from the omnicapped cube through elongation of the 12 edges of the underlying cube to give a rhomboidal dodecahedron with 12 rhombus faces. The lowest‐energy Ge 12 4+ structure is a bicapped icosahedron. Some D 6 h hexagonal wheel structures at higher energies are also found for the hypoelectronic systems Ge 14 , Ge 14 2+ , and Ge 14 4+ . The lowest‐energy structures for the hyperelectronic Ge 14 4– , Ge 14 6– , and Ge 14 8– are relatively unsymmetrical not readily recognizable open structures typically with some pentagonal or hexagonal faces. The D 6 d bicapped hexagonal antiprism found in 14‐vertex C 2 B 12 carborane and M 2 C 2 B 10 dimetallacarborane structures is not the lowest‐energy structure for any of the Ge 14 z clusters.(© Wiley‐VCH Verlag GmbH & Co. KGaA, 69451 Weinheim, Germany, 2008)" @default.
• W2103722252 created "2016-06-24" @default.
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• W2103722252 date "2008-08-25" @default.
• W2103722252 modified "2023-10-18" @default.
• W2103722252 title "Beyond the Icosahedron: A Density Functional Theory Study of 14‐Atom Germanium Clusters" @default.
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• W2103722252 doi "https://doi.org/10.1002/ejic.200800376" @default.
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