Re-examination of the C(6)Li(6) structure: to be, or not to be symmetric

Diego Moreno; Gerardo Martínez-Guajardo; Andrés Díaz-Celaya; José M Mercero; Romeo de Coss; Nancy Perez-Peralta; Gabriel Merino

doi:10.1002/chem.201301460

Re-examination of the C(6)Li(6) structure: to be, or not to be symmetric

Chemistry. 2013 Sep 16;19(38):12668-72. doi: 10.1002/chem.201301460. Epub 2013 Jul 19.

Authors

Diego Moreno¹, Gerardo Martínez-Guajardo, Andrés Díaz-Celaya, José M Mercero, Romeo de Coss, Nancy Perez-Peralta, Gabriel Merino

Affiliation

¹ Departamento de Física Aplicada, Centro de Investigación y de Estudios Avanzados, 97310 Mérida, Yucatán (Mexico).

PMID: 23873759
DOI: 10.1002/chem.201301460

Abstract

The potential energy surface of C6 Li6 was re-examined and a new non-symmetric global minimum was found. The new structure can be described as three C2 (2-) fragments strongly aggregated through lithium bridges. At high temperatures, fluxionality is perceived instead of dissociation. At 600 and 900 K, the BOMD simulations show that the lithium mobility is high, indicating that the cluster behaves in a liquid-like manner (BOMD=Born-Oppenheimer molecular dynamics).

Keywords: density functional calculations; isomers; lithium; structure elucidation.