************ The 16th Lab Seminar **************************************

Title : Revisiting the Structure of (LiCH3)n Aggregates Using Car-
Parrinello Molecular Dynamics (Gerard, H.; de la Lande, A.; Maddaluno, 
J.; Parisel, P.; Tuckerman, M.E., J. Phys. Chem. A 2006, 110, 4787-4794)

Speaker : Ohta Yusuke

Date : Thu. Feb. 7th, 4:30 pm

Abstract :
The theoretical study of (LiMe)n aggregates using Car-Parrinello 
molecular dynamics (MD) 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. 300K. 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 LiCH3 tetramer (which is energetically favored) 
undergoes an entropy-driven rearrangement to a planar structure.


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