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- W1676091371 abstract "We investigate the stability, bonding, and geometric structure of recently discovered metallocarbohedrenes by the use of density-functional calculations. It is found that the previously proposed ${mathit{T}}_{mathit{h}}$ dodecahedron structure is dynamically unstable. Instead, a new, stable, and more strongly bound structure with ${mathit{D}}_{2mathit{d}}$ symmetry is found. We find strong interactions between C-C and strong Ti-C covalent bonding. The stability of the ${mathit{D}}_{2mathit{d}}$ structure has been verified by calculating vibrational frequencies. The infrared spectrum of the ${mathrm{Zr}}_{8}$${mathrm{C}}_{12}$ cluster is predicted." @default.
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- W1676091371 date "1993-09-13" @default.
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- W1676091371 title "Stability, bonding, and geometric structure of<mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML display=inline><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant=normal>Ti</mml:mi></mml:mrow><mml:mrow><mml:mn>8</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math><mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML display=inline><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant=normal>C</mml:mi></mml:mrow><mml:mrow><mml:mn>12</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math…" @default.
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- W1676091371 doi "https://doi.org/10.1103/physrevlett.71.1732" @default.
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