The formation mechanism of Sc-based metallofullerenes: a molecular dynamics simulation study

Fan, Huichen; Liu, Zhenyu; Gan, Li-Hua; Wang, Chun-Ru

doi:10.1039/d3cp05587f

Cited by 1 publication

(2 citation statements)

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“…An extended simulation with an Fe atom shows no formation of such Fe-EMF, which is consistent with experimental results [71]. Fan et al found that the growth patterns of Sc-EMFs resemble those of hollow cages, and the He gas could promote both the formation of carbon cages and the encapsulation of scandium atoms [86].…”

Section: Mechanism Studysupporting

confidence: 84%

“…It has been suggested that the unconventional small-sized EMFS could stabilize by charge transfer, although the existing strain energy resulted in the impeding of C 2 insertion and the inhibition of overall bottom-up formation of large-sized metallofullerenes. MD simulation also plays an important role in understanding the formation mechanisms of EMFs [83][84][85][86][87]. Using constructed multi-body potential functions, Yamaguchi et al found that the clustering process of a system containing 500 isolated carbon atoms and five La atoms under a controlled temperature of 3000 K can result in lanthanum-containing caged clusters.…”

Section: Mechanism Studymentioning

confidence: 99%

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Endometallofullerenes in the Gas Phase: Progress and Prospect

Hou,

Kong

2024

Inorganics

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This review describes the progress of the gas-phase study of endometallofullerenes (EMFs) by mass spectrometry and theoretical calculation over the past 15 years. The attention herein focuses on the gas-phase syntheses, reactions, and generation mechanisms of some novel EMF ions, along with their structures and properties. The highlighted new species include EMFs with small-size carbon cages of C2n (n < 60), multiple metal atoms (Mx@C2n, x ≥ 3), late transition metals, and encaged ionic bonds. Furthermore, the gas-phase experimental and calculational supports for top-down or bottom-up models are summarized and discussed. These gas-phase results not only provide experimental evidence for the existence of related novel EMF species and possible synthesis methods for them, but they also provide new insights about chemical bonds in restricted space. In addition, the opportunities and further development directions faced by gas-phase EMF study are anticipated.

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Section: Mechanism Studysupporting

confidence: 84%