A spider hanging inside a carbon cage: off-center shift and pyramidalization of Sc₃N clusters inside C₈₄and C₈₆fullerene cages

Abstract

Metal nitride cluster fullerenes (NCFs) are the most intensively studied endohedral fullerenes due to their exceptional structural varieties. It is commonly understood that in NCFs, small clusters such as Sc3N...

Dy@D2(21)-C84: isolation and crystallographic characterization of a rare trivalent C84-based monometallofullerene

“…The spectral onset of Dy@C 84 is around 1485 nm, resulting in a small optical band gap of 0.84 eV. It is noteworthy that the absorption features are quite different from those of the previously reported EMFs possessing C 84 cages such as Yb@C 1 (12)-C 84 , 46 Sm@D 3d (19)-C 84 , 40 M@C 2 (11)-C 84 (M = Yb, Sm, and Eu), 40,43,45 M@C 2 (13)-C 84 (M = Yb, Sm and Eu), 40,43,45 M 2 C 2 @C 1 (51 383)-C 84 (M = Y and Gd) 55 and M 3 N@C s (51 365)-C 84 (M = Sc and Lu), 54,57 implying the existence of a completely different cage structure and charge state.…”

Th@C2(14)-C86 and Th@C3(18)-C86: two missing C86 isomers stabilized by the encapsulation of thorium

“…16 However, only 7 of these 19 IPR cage isomers have been crystallographically characterized. 5,15,[17][18][19][20][21][22][23][24][25][26][27] It is noteworthy that, among them, all the mono-EMFs except Eu@C 1 (7)-C 86 are stabilized by thorium or uranium, 21 such as M@C 1 (11)-C 86 (M = Th and U), 15,25 U@C 1 (12)-C 86 , 5 and U@C s (15)-C 86 . 15 In fact, other experimentally unknown Th@C 86 isomers were also analyzed computationally to further understand the strong interactions between Th and the cage and then Th@C 1 (11)-C 86 was demonstrated to be the most abundant isomer.…”

Theoretical Study on the Structure and Spectral Properties of Several Classical C84 Isomers and Their Newly Synthesized Derivatives

“…C 2 (13)-C 84 acts as a chiral cage, and its derivative YCN@ C 2 (13)-C 84 is an enantiomer like other chiral cage-based endohedral fullerenes. The research on fullerenes mainly focuses on the synthesis method, stability, and reaction mechanism of fullerenes. ,− Therefore, further theoretical studies on the electronic structure and spectral properties of the newly synthesized fullerenes and their derivatives were carried out.…”