High-symmetry compact structures are preferred equilibrium configurations of LinFn+1- (n=2-5) superhalogen anions

作者：Wilenska Dorota; Skurski Piotr; Anusiewicz Iwona^*

来源：Journal of Fluorine Chemistry, 2014, 168: 99-104.

DOI：10.1016/j.jfluchem.2014.09.015

• Superhalogen
• Anions
• Clusters
• Electronic stability

Theoretical ab initio investigation performed for the LinFn (+) (1) (-) anionic systems (n = 2-5) revealed that their most stable isomers correspond to the high-symmetry compact molecular structures exhibiting relatively large excess electron binding energies (exceeding 10 eV). The formation of these polynuclear superhalogen anions was found to proceed spontaneously by a consecutive barrier-less attachment of neutral LiF molecules. Such a negative anionic cluster structural growth was predicted to be driven mainly by a successive increase of its electronic stability (manifested by an enlargement of the vertical electron detachment energy).

• 出版日期2014-12