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- W2023707225 abstract "We have proposed a possible crystal structure for the cluster-assembled solid Al${}_{12}$C(Si), and its electronic structures and stability have been studied in the framework of density functional theory and ab initio molecular dynamics. We find that Al${}_{12}$C(Si) clusters are condensed by van der Waals force, with a very small cohesive energy of $ensuremath{sim}$ 1.1 eV. The combined steepest descent on ions shows that upon the formation of solid the relaxation of atomic distances in the Al${}_{12}$C(Si) cluster is very small. The stability of the Al${}_{12}$C solid is also confirmed by a dynamical simulation at low temperature." @default.
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- W2023707225 date "1997-07-15" @default.
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- W2023707225 title "Structure and stability of cluster-assembled solid Al<mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML display=inline><mml:mrow><mml:msub><mml:mrow /><mml:mrow><mml:mn>12</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>C(Si): A first-principles study" @default.
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- W2023707225 doi "https://doi.org/10.1103/physrevb.56.1091" @default.
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