Expanding the number of stable isomeric structures of the C80 cage: a new fullerene Dy3N@C80.

The production, isolation, and spectroscopic characterization of a new Dy3N@C80 cluster fullerene that exhibits three isomers (1-3) is reported for the first time. In addition, the third isomer (3) forms a completely new C80 cage structure that has not been reported in any endohedral fullerenes so far. The isomeric structures of the Dy3N@C80 cluster fullerene were analyzed by studying HPLC retention behavior, laser desorption time-of-flight (LD-TOF) mass spectrometry, and UV-Vis-NIR and FTIR spectroscopy. The three isomers of Dy3N@C80 were all large band-gap (1.51, 1.33, and 1.31 eV for 1-3, respectively) materials, and could be classified as very stable fullerenes. According to results of FTIR spectroscopy, the Dy3N@C80 (I) (1) was assigned to the fullerene cage C80:7 (I(h)), whereas Dy3N@C80 (II) (2) had the cage structure of C80:6 (D(5h)). The most probable cage structure of Dy3N@C80 (III) (3) was proposed to be C80:1 (D(5d)). The significant differences between Dy3N@C80 and other reported M3N@C80 (M = Sc, Y, Gd, Tb, Ho, Er, Tm) cluster fullerenes are discussed in detail, and the strong influence of the metal on the nitride cluster fullerene formation is concluded.