Formation Mechanism of Fullerenes and Metallofullerenes

被引：0
|
作者：
Hua Z. [1 ,2 ]
Wu B. [1 ,2 ]
Gan L. [3 ]
Li H. [4 ,5 ]
Wang C. [1 ,2 ]
机构：
[1] Beijing National Laboratory for Molecular Sciences, CAS Key Laboratory of Molecular Nanostructure and Nanotechnology, Institute of Chemistry, Chinese Academy of Sciences, Beijing
[2] School of Chemical Sciences, University of Chinese Academy of Sciences, Beijing
[3] School of Chemistry and Chemical Engineering, Southwest University, Chongqing
[4] Beijing Fullcan Biotechnology Co. Ltd, Beijing
[5] Chifeng Fullcan Biotechnology Co., Ltd, Inner Mongolia, Chifeng
来源：
Kuei Suan Jen Hsueh Pao/Journal of the Chinese Ceramic Society | 2023年 / 51卷 / 02期
关键词：
density functional theory; formation mechanism; fullerenes; metallofullerenes; molecular dynamics simulation;
D O I：
10.14062/j.issn.0454-5648.20220517
中图分类号：
学科分类号：
摘要：
Fullerenes and metallofullerenes have unique structure and novel electronic characteristics, which have great application potential in biomedicine, quantum and information fields. However, how to increase the yields of metallofullerenes is a key technical problem that must be solved for practical application. In order to synthesize metallofullerenes with high yields and selectivity, it is necessary to understand the formation mechanism and develop new synthesis methods. Our research focuses on the comprehensive analysis of the formation mechanism of fullerenes and metallofullerenes in order to find a way to break through the bottleneck of their productivity. On the one hand, the formation process of fullerenes was simulated by density functional theory and molecular dynamics, which directed the optimization of the synthesis conditions of fullerenes. On the other hand, a series of metallofullerenes with specific structures and functions were prepared by accurately controlling the inert gas pressure, arc gas composition and raw material composition of metallofullerenes, and the efficient preparation strategy of metallofullerenes was developed. Finally, we also explored the protection methods after the formation of metallofullerenes, and achieved certain results, laying a solid foundation for the industrialization of metallofullerenes in the future. © 2023 Chinese Ceramic Society. All rights reserved.
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页码：323 / 331
页数：8
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