title: On the feasibility of designing hyperalkali cations using superalkali clusters as ligands.
abstract: The possibility of using superalkali clusters instead of alkali atoms as ligands to design a class of cationic compounds, referred to as hyperalkali cations, has been examined by using gradient-corrected density functional theory. By taking typical superalkalis (FLi2, OLi3, and NLi4) as examples, a series of hyperalkali cations ML2+[M = (super)halogen; L = superalkali] have been constructed and investigated. Calculational results show that all the superalkali moieties preserve their geometric and electronic integrity in these proposed cations. The stability of these studied cations is guaranteed by the strong ionic bonds between superalkali ligand and (super)halogen core, as well as their large highest occupied molecular orbital-lowest unoccupied molecular orbital gaps and positive dissociation energies. In particular, all these proposed cations possess lower vertical electron affinities (2.36-3.56 eV) than those of their corresponding cationic superalkali ligands, verifying their hyperalkali nature. We, therefore, hope that this study will provide an approach to obtain new species with excellent reducing capability by utilizing various superalkalis as building blocks.
authors.affiliation: Department of Basic Chemistry, The School of Pharmacy, Fujian Medical University, Fuzhou 350108, People's Republic of China.
authors.forename: Wei-Ming
authors.initials: WM
authors.lastname: Sun
authors.affiliation: Medical Technology and Engineering College, Fujian Medical University, Fuzhou 350004, People's Republic of China.
authors.forename: Xiang-Hui
authors.initials: XH
authors.lastname: Li
authors.affiliation: Institute of Theoretical Chemistry, Jilin University, Changchun 130023, People's Republic of China.
authors.forename: Ying
authors.initials: Y
authors.lastname: Li
authors.affiliation: Institute of Theoretical Chemistry, Jilin University, Changchun 130023, People's Republic of China.
authors.forename: Jia-Yuan
authors.initials: JY
authors.lastname: Liu
authors.affiliation: Institute of Theoretical Chemistry, Jilin University, Changchun 130023, People's Republic of China.
authors.forename: Di
authors.initials: D
authors.lastname: Wu
authors.affiliation: Department of Basic Chemistry, The School of Pharmacy, Fujian Medical University, Fuzhou 350108, People's Republic of China.
authors.forename: Chun-Yan
authors.initials: CY
authors.lastname: Li
authors.affiliation: Department of Basic Chemistry, The School of Pharmacy, Fujian Medical University, Fuzhou 350108, People's Republic of China.
authors.forename: Bi-Lian
authors.initials: BL
authors.lastname: Ni
authors.affiliation: Institute of Theoretical Chemistry, Jilin University, Changchun 130023, People's Republic of China.
authors.forename: Zhi-Ru
authors.initials: ZR
authors.lastname: Li