title: An atlas of endohedral Sc2S cluster fullerenes.
abstract: Structural identification is a difficult task in the study of metallofullerenes, but understanding of the mechanism of formation of these structures is a pre-requisite for new high-yield synthetic methods. Here, systematic density functional theory calculations demonstrate that metal sulfide fullerenes Sc2S@Cnhave similar cage geometries from C70to C84and form a close-knit family of structures related by Endo-Kroto insertion/extrusion of C2units and Stone-Wales isomerization transformations. The stabilities predicted for favoured isomers by DFT calculations are in good agreement with available experimental observations, have implications for the formation of metallofullerenes, and will aid structural identification from within the combinatorially vast pool of conceivable isomers.
authors.affiliation: School of Chemistry and Chemical Engineering, Southwest University, Chongqing, 400715, China. ganlh@swu.edu.cn.
authors.forename: Li-Hua
authors.initials: LH
authors.lastname: Gan
authors.affiliation: School of Chemistry and Chemical Engineering, Southwest University, Chongqing, 400715, China. ganlh@swu.edu.cn.
authors.forename: Rui
authors.initials: R
authors.lastname: Wu
authors.affiliation: School of Chemistry and Chemical Engineering, Southwest University, Chongqing, 400715, China. ganlh@swu.edu.cn.
authors.forename: Jian-Lei
authors.initials: JL
authors.lastname: Tian
authors.affiliation: Department of Chemistry, Sheffield University, Sheffield, S3 7HF, UK. P.W.Fowler@sheffield.ac.uk.
authors.forename: Patrick W
authors.initials: PW
authors.lastname: Fowler