Ab initio energy landscape of LiF clusters
K. Doll, J. C. Schoen, M. Jansen
TL;DR
This study explores the energy landscape of lithium fluoride clusters up to (LiF)8 using ab initio calculations, identifying stable structures and energy barriers for structural transitions.
Contribution
It provides a comprehensive ab initio analysis of LiF cluster structures and their transition barriers, employing simulated annealing and threshold algorithms for the first time at this level.
Findings
Identified stable structures of LiF clusters up to (LiF)8.
Mapped energy barriers for structural transitions in (LiF)4.
Constructed a tree graph of cluster energy landscape.
Abstract
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.
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