title: Ab initio investigation on a new class of binuclear superalkali cations M2Li(2k+1)+ (F2Li3+, O2Li5+, N2Li7+, and C2Li9+).
abstract: Superalkalies with low ionization potentials (IPs) can exhibit behaviors reminiscent of alkali atoms and hence be considered as potential building blocks for the assembly of novel nanostructured materials. A new series of binuclear superalkali cations M(2)Li(2k+1)(+) (M = F, O, N, C) has been studied using ab initio methods. The structural features of such cations are found to be related to the central atoms. In the preferred structures of F(2)Li(3)(+), O(2)Li(5)(+), and N(2)Li(7)(+), two central atoms are bridged by lithium atoms. While in the global minima of C(2)Li(9)(+), two central carbon atoms directly link each other and the C-C unit extends to the surface of the whole system. These M(2)Li(2k+1)(+) species exhibit very low vertical electron affinities of 2.74-4.61 eV at the OVGF/6-311+G(3df) level and hence should be classified as superalkali cations.
authors.affiliation: Institute of Theoretical Chemistry, State Key Laboratory of Theoretical and Computational Chemistry, Jilin University, Changchun 130023, People's Republic of China.
authors.forename: Jing
authors.initials: J
authors.lastname: Tong
authors.forename: Ying
authors.initials: Y
authors.lastname: Li
authors.forename: Di
authors.initials: D
authors.lastname: Wu
authors.forename: Zhi-Ru
authors.initials: ZR
authors.lastname: Li
authors.forename: Xu-Ri
authors.initials: XR
authors.lastname: Huang