Ab initio computations performed on LaF3⋅Arn (n=1–21) complexes allow a quantification of the short-range many-body interactions arising in the argon matrix. It is shown that the molecular properties of LaF3 are strongly influenced by the embedding medium. The largest investigated cluster, LaF3⋅Ar21, resembles an hcp structure with the LaF3 molecule occupying the central substitutional site (see figure).
How an Inert-Gas Matrix Can Modify the Molecular Properties of Lanthanide Trifluoride
MINICHINO, Camilla
2009-01-01
Abstract
Ab initio computations performed on LaF3⋅Arn (n=1–21) complexes allow a quantification of the short-range many-body interactions arising in the argon matrix. It is shown that the molecular properties of LaF3 are strongly influenced by the embedding medium. The largest investigated cluster, LaF3⋅Ar21, resembles an hcp structure with the LaF3 molecule occupying the central substitutional site (see figure).File in questo prodotto:
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