A Recipe for Designing Molecules with Ever-Increasing Electron Affinities

作者：Paduani C^*; Jena P

来源：Journal of Physical Chemistry A, 2012, 116(5): 1469-1474.

DOI：10.1021/jp211736e

Halogens possess among the highest electron affinities of elements in the periodic table. Superhalogen molecules with electron affinities higher than those of halogen atoms have been known to form when a metal atom is surrounded with halogen atoms. Recently, it was discovered that a new class of molecules called hyperhalogens with electron affinities higher than those of superhalogens can form when the latter serve as the building block. By use of density functional theory and B3LYP hybrid exchange-correlation functional we show that molecules with electron affinities even higher can be formed by using hyperhalogens as building blocks. We demonstrate this by using Na and Li as metal atoms and F, BF4, and Na(BF4)(2) as halogen, superhalogen, and hyperhalogen building blocks. The predicted electron affinities of Na[Na(BF4)(2)](2) and Li[Li(BF4)(2)](2) are 9.18 and 9.01 eV, which are, respectively, 0.85 and 0.5 eV higher than those of their hyperhalogen [Na(BF4)(2) and Li(BF4)(2)] counterparts.

• 出版日期2012-2-9