title: Evolution of lone pair of excess electrons inside molecular cages with the deformation of the cage in e2@C60F60 systems.
abstract: For unusual e(2)@C(60)F(60)(I(h), D(6h), and D(5d)) cage structures with two excess electrons, it is reported that not only the lone pair in singlet state but also two single excess electrons in triplet state can be encapsulated inside the C(60)F(60) cages to form single molecular solvated dielectrons. The interesting relationship between the shape of the cage and the spin state of the system has revealed that ground states are singlet state for spherical shaped e(2)@C(60)F(60)(I(h)) and triplet states for short capsular shaped e(2)@C(60)F(60)(D(6h)) and long capsular shaped e(2)@C(60)F(60)(D(5d)), which shows a spin evolution from the singlet to triplet state with the deformation of the cage from spherical to capsular shape. For these excess electron systems, the three ground state structures have large vertical electron detachment energies (VDEs (I) of 1.720-2.283 eV and VDEs (II) of 3.959-5.288 eV), which shows their stabilities and suggests that the large C(60)F(60) cage is the efficient container of excess electrons.
authors.affiliation: State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry Jilin University, Changchun 130023, China.
authors.forename: Yin-Feng
authors.initials: YF
authors.lastname: Wang
authors.forename: Wei
authors.initials: W
authors.lastname: Chen
authors.forename: Guang-Tao
authors.initials: GT
authors.lastname: Yu
authors.forename: Zhi-Ru
authors.initials: ZR
authors.lastname: Li
authors.forename: Di
authors.initials: D
authors.lastname: Wu
authors.forename: Chia-Chung
authors.initials: CC
authors.lastname: Sun
mesh_terms: D002264:Carboxylic Acids / Q000737:chemistry*; D004583:Electrons; D037741:Fullerenes / Q000737:chemistry*; D008956:Models, Chemical; D008958:Models, Molecular; D015394:Molecular Structure
chemical_list: C416673:C60 carboxyfullerene; D002264:Carboxylic Acids; D037741:Fullerenes