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The Ion Size Influence on the Ar Solvation Shells of M<sup>+</sup>-C<sub>6</sub>H<sub>6</sub> clusters (M=Na, K, Rb, Cs).
MedLine Citation:
PMID:  22375689     Owner:  NLM     Status:  Publisher    
The size-specific influence of alkali ions in the gradual transition from cluster rearrangement to solvation dynamics is investigated by means of molecular dynamics simulations for alkali cation-hexafluorobenzene systems, M<sup>+</sup>-C<sub>6</sub>F<sub>6</sub> (M = Na, K, Rb and Cs), surrounded by Ar atoms. In order to analyze such transition, different small aggregates of the M<sup>+</sup>-C<sub>6</sub>F<sub>6</sub>-Ar<sub>n</sub> (n=1, ..., 30) type and M<sup>+</sup>-C<sub>6</sub>F<sub>6</sub> clusters solvated by about 500 Ar atoms are considered. The Ar-C<sub>6</sub>F<sub>6</sub> interaction contribution has been described using two different formalisms, based on the interaction decomposition in atom-bond and in atom-effective atom terms, which have been applied to study the small aggregates and to investigate the Ar solvated M+-C6F6 clusters, respectively. The selectivity of the promoted phenomena from the M+ ion size and their dependence from the number of Ar atoms is characterized.
M Alberti; N Faginas Lago
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Publication Detail:
Type:  JOURNAL ARTICLE     Date:  2012-2-29
Journal Detail:
Title:  The journal of physical chemistry. A     Volume:  -     ISSN:  1520-5215     ISO Abbreviation:  -     Publication Date:  2012 Feb 
Date Detail:
Created Date:  2012-3-1     Completed Date:  -     Revised Date:  -    
Medline Journal Info:
Nlm Unique ID:  9890903     Medline TA:  J Phys Chem A     Country:  -    
Other Details:
Languages:  ENG     Pagination:  -     Citation Subset:  -    
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