title: The isomers of gadolinium scandium nitride clusterfullerenes GdxSc3-xN@C(80) (x=1, 2) and their influence on cluster structure.
abstract: The isomers of gadolinium scandium mixed-metal nitride clusterfullerenes GdxSc3-xN@C(80) [x=2 (1, 4); x=1 (2, 5)] have been synthesized by the "reactive gas atmosphere" method and isolated facilely by recycling HPLC. The yield of GdxSc3-xN@C80 (I, II) (x=1, 2) relative to the homogenous clusterfullerenes Sc3N@C80 [I (3), II (6)] was determined. According to the UV/Vis/NIR spectroscopic data, 1, 2, 4, and 5 are all stable fullerenes with large optical gaps. Fullerene 1 has greater similarity to Gd3N@C80 (I) and 2 seems to resemble Sc3N@C80 (I). The quite similar overall absorption features of 4 and 5 suggest pronounced similarity in electronic structure. Vibrational spectroscopic studies led to the assignment of the cage symmetries of GdxSc3-xN@C80 (I, II), that is, Ih for 1, 2 and D5h for 4, 5. The cluster-cage interactions in GdxSc3-xN@C80 (I, II) were analyzed by means of the low-energy Raman lines. The splitting of the metal-nitrogen stretching vibrational mode in GdxSc3-xN@C80 (I, II) was studied in detail. Scalar-relativistic DFT calculations were performed to reveal the geometry parameters and the magnetic state of the GdxSc3-xN@C80 (I, II) molecules.
authors.affiliation: Group of Electrochemistry and Conducting Polymers, Leibniz-Institute for Solid State and Materials Research, Dresden, 01171 Dresden, Germany.
authors.forename: Shangfeng
authors.initials: S
authors.lastname: Yang
authors.forename: Alexey
authors.initials: A
authors.lastname: Popov
authors.forename: Martin
authors.initials: M
authors.lastname: Kalbac
authors.forename: Lothar
authors.initials: L
authors.lastname: Dunsch