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).
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Re-examination of the C(6)Li(6) structure: to be, or not to be symmetric.
Chemistry
September 2013
Departamento de Física Aplicada, Centro de Investigación y de Estudios Avanzados, 97310 Mérida, Yucatán (Mexico).
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.
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