title: Re-examination of the C(6)Li(6) structure: to be, or not to be symmetric.
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).
authors.affiliation: Departamento de Física Aplicada, Centro de Investigación y de Estudios Avanzados, 97310 Mérida, Yucatán (Mexico).
authors.forename: Diego
authors.initials: D
authors.lastname: Moreno
authors.forename: Gerardo
authors.initials: G
authors.lastname: Martínez-Guajardo
authors.forename: Andrés
authors.initials: A
authors.lastname: Díaz-Celaya
authors.forename: José M
authors.initials: JM
authors.lastname: Mercero
authors.forename: Romeo
authors.initials: R
authors.lastname: de Coss
authors.forename: Nancy
authors.initials: N
authors.lastname: Perez-Peralta
authors.forename: Gabriel
authors.initials: G
authors.lastname: Merino
keywords: density functional calculations; isomers; lithium; structure elucidation