| Abstract
| - The theoretical study of (LiMe)n aggregates using Car−Parrinello molecular dynamics was undertaken. Withrespect to a quantum chemical static treatment, this approach furnishes supplementary information about thestructural parameters. Equilibrium structures are indeed stable to ca. 300 K, provided the methyl groups inthe aggregates are considered to rotate essentially freely. The Li−C distance depends on the coordinationnumber of Li and not so much on the degree of aggregation. Finally, above 650 K, the cubic LiCH3 tetramer(which is energetically favored) undergoes an entropy-driven rearrangement to a planar structure.
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