Superhalogen properties of hetero-binuclear anions MM′F4− and MM″F5− (M = Li, Na, M′ = Be, Mg, Ca; M″ = B, Al, Ga)

Abstract

Hetero-binuclear superhalogen anions, namely MM′F4− and MM″F5− (M=Li, Na; M′=Be, Mg, Ca; M″=B, Al, Ga), have been theoretically characterized at the MP2(FULL)/6-311+G(3df) level. It is found that two central atoms can be linked by at most three fluorine ligands. The large vertical electron detachment energies (VDEs, 7.449–8.978eV) verify the superhalogen identity of these anions. The VDEs of both MM′F4− and MM″F5− decrease when the atomic size of M increases whereas increase with the size of M′ and M″. Besides, the extra electron distribution also has effect on the VDEs of such superhalogen anions.