Revisiting the structure of (LiCH 3) n aggregates using Car-Parrinello molecular dynamics

Hélène Gérard, Aurélien De La Lande, Jacques Maddaluno, Olivier Parisel, Mark Tuckerman

Research output: Contribution to journalArticle

Abstract

The theoretical study of (LiMe) n aggregates using Car-Parrinello molecular dynamics was undertaken. With respect to a quantum chemical static treatment, this approach furnishes supplementary information about the structural parameters. Equilibrium structures are indeed stable to ca. 300 K, provided the methyl groups in the aggregates are considered to rotate essentially freely. The Li-C distance depends on the coordination number of Li and not so much on the degree of aggregation. Finally, above 650 K, the cubic LiCH 3 tetramer (which is energetically favored) undergoes an entropy-driven rearrangement to a planar structure.

Original languageEnglish (US)
Pages (from-to)4787-4794
Number of pages8
JournalJournal of Physical Chemistry A
Volume110
Issue number14
DOIs
StatePublished - Apr 13 2006

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Molecular dynamics
Railroad cars
molecular dynamics
planar structures
calcium oxides
coordination number
Entropy
Agglomeration
entropy

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

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Revisiting the structure of (LiCH 3) n aggregates using Car-Parrinello molecular dynamics. / Gérard, Hélène; De La Lande, Aurélien; Maddaluno, Jacques; Parisel, Olivier; Tuckerman, Mark.

In: Journal of Physical Chemistry A, Vol. 110, No. 14, 13.04.2006, p. 4787-4794.

Research output: Contribution to journalArticle

Gérard, Hélène ; De La Lande, Aurélien ; Maddaluno, Jacques ; Parisel, Olivier ; Tuckerman, Mark. / Revisiting the structure of (LiCH 3) n aggregates using Car-Parrinello molecular dynamics. In: Journal of Physical Chemistry A. 2006 ; Vol. 110, No. 14. pp. 4787-4794.
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