title: Synthesis and structure of LaSc2N@C(s)(hept)-C80 with one heptagon and thirteen pentagons.
abstract: The synthesis and single-crystal X-ray structural characterization of the first endohedral metallofullerene to contain a heptagon in the carbon cage are reported. The carbon framework surrounding the planar LaSc2N unit in LaSc2N@C(s)(hept)-C80 consists of one heptagon, 13 pentagons, and 28 hexagons. This cage is related to the most abundant Ih-C80 isomer by one Stone-Wales-like, heptagon/pentagon to hexagon/hexagon realignment. DFT computations predict that LaSc2N@C(s)(hept)-C80 is more stable than LaSc2N@D5h-C80, and suggests that the low yield of the heptagon-containing endohedral fullerene may be caused by kinetic factors.
authors.affiliation: Leibniz Institute for Solid State and Materials Research, Helmholtzstrasse 20, 01069 Dresden (Germany).
authors.forename: Yang
authors.initials: Y
authors.lastname: Zhang
authors.forename: Kamran B
authors.initials: KB
authors.lastname: Ghiassi
authors.forename: Qingming
authors.initials: Q
authors.lastname: Deng
authors.forename: Nataliya A
authors.initials: NA
authors.lastname: Samoylova
authors.forename: Marilyn M
authors.initials: MM
authors.lastname: Olmstead
authors.forename: Alan L
authors.initials: AL
authors.lastname: Balch
authors.forename: Alexey A
authors.initials: AA
authors.lastname: Popov
keywords: X-ray diffraction; cage compounds; density functional calculations; fullerenes; scandium