Theoretical study on the stabilities, electronic structures, and reaction and formation mechanisms of fullerenes and endohedral metallofullerenes

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

“…[1][2][3] They have attracted a great deal of interest due to their intriguing structures and potential applications in many fields, including materials science, energy conversion, and electronics. [1][2][3][4][5][6][7] During the last three decades, different types of EMFs with one, two, or three encapsulated metal atoms or a metallic cluster corresponding to monometallofullerenes (mono-EMFs), 8,9 dimetallofullerenes (di-EMFs), 10,11 trimetallofullerenes (tri-EMFs), 12 and clusterfullerenes (cluster-EMFs), [13][14][15] respectively, have been experi-mentally obtained and structurally studied. Among them, mono-EMFs represent the most basic but crucial prototypes for understanding the structures and characteristics of diverse EMFs since they are an ideal platform for investigating the important metal-cage interactions.…”

Metal Atoms (Li, Na, and K) Tuning the Configuration of Pyrrole for the Selective Recognition of C60

“…Theoretical studies can not only assist experiments to reveal the nature of interactions between the host and guest but also prospectively design new hosts. ,− The present work proposed several rational M-doped (M = Li, Na, and K) pyrrole host structures via density functional theory (DFT) computations. The configuration of isolated pyrrole can be tuned by the doped metal atoms, enabling the concave–convex host–guest structure to selectively recognize guest C 60 .…”

“…Since the discovery of C 60 in 1985, fullerenes are known as famous three-dimensional super-aromatic molecules with numerous isomers. However, the determination and recognition of their geometries are huge challenges in experiments because of rigorous synthesis conditions. − Host–guest selective recognition is a powerful method to isolate and characterize the fullerenes, − and thus, reasonable hosts are desired to recognize the fullerene isomers. The well-known hosts, nanoring [ n ]­cycloparaphenylene ([ n ]­CPP) including its derivatives, are always used to recognize fullerenes, − during which the crucial step is the elucidation of the [ n ]­CPP-based fullerene host–guest geometries.…”

Theoretical Insights into the Metal–Nonmetal Interaction Inside M2O@C2v(31922)-C80 (M = Sc or Gd)

“…Clusterfullerene is an ideal model for studying the interaction between metals and nonmetals (C, N, and O atoms), which is of great significance for the reasonable design of metal–organic frameworks and metal catalysts that show promising and excellent applications in dealing with global warming and the energy crisis. In addition, the study of the metal–nonmetal interaction in EMFs is very important to reveal the reaction selectivity and predict the molecular structure and reactivity of EMFs. − To date, there have been many studies on the metal–nonmetal interaction in the model of clusterfullerenes, but only a few studies on the effect of different metals on the metal–nonmetal interaction in the same fullerene cage. Luckily, Chen et al isolated a mixed metal oxide cluster fullerene (MMOCF), ScGdO@C 82 , for the first time in 2018 .…”

“…In addition, the study of the metal–nonmetal interaction in EMFs is very important to reveal the reaction selectivity and predict the molecular structure and reactivity of EMFs. 40 − 42 To date, there have been many studies on the metal–nonmetal interaction in the model of clusterfullerenes, but only a few studies on the effect of different metals on the metal–nonmetal interaction in the same fullerene cage. Luckily, Chen et al isolated a mixed metal oxide cluster fullerene (MMOCF), ScGdO@C 82 , for the first time in 2018.…”