Ab initio energy landscape of LiF clusters
A global search for possible LiF cluster structures is performed up to ( LiF ) 8 . The method is based on simulated annealing, where all the energies are evaluated on the ab initio level. In addition, the threshold algorithm is employed to determine the energy barriers for the transitions among thes...
Gespeichert in:
| Veröffentlicht in: | The Journal of chemical physics 2010-07, Vol.133 (2), p.024107-024107-8 |
|---|---|
| Hauptverfasser: | , , |
| Format: | Artikel |
| Sprache: | eng |
| Online-Zugang: | Volltext |
| Tags: |
Tag hinzufügen
Keine Tags, Fügen Sie den ersten Tag hinzu!
|
| Zusammenfassung: | A global search for possible LiF cluster structures is performed up to
(
LiF
)
8
. The method is based on simulated annealing, where all the energies are evaluated on the
ab initio
level. In addition, the threshold algorithm is employed to determine the energy barriers for the transitions among these structures, for the cluster
(
LiF
)
4
, again on the
ab initio
level, and the corresponding tree graph is obtained. |
|---|---|
| ISSN: | 0021-9606 1089-7690 |
| DOI: | 10.1063/1.3455708 |