| Literature DB >> 23873759 |
Diego Moreno1, Gerardo Martínez-Guajardo, Andrés Díaz-Celaya, José M Mercero, Romeo de Coss, Nancy Perez-Peralta, Gabriel Merino.
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).Entities:
Keywords: density functional calculations; isomers; lithium; structure elucidation
Year: 2013 PMID： 23873759 DOI： 10.1002/chem.201301460
Source DB: PubMed Journal: Chemistry ISSN： 0947-6539 Impact factor: 5.236