摘要
富勒烯和金属富勒烯具有独特结构和新奇电子特性,在生物医药、量子、信息等领域具有巨大的应用潜力。然而,如何提高产量是金属富勒烯走向实际应用的一个必须解决的关键技术难题。要高产量、高选择性的合成金属富勒烯,弄清形成机理、开发新的合成方法是必由之路。本工作聚焦于全面剖析富勒烯和金属富勒烯的形成机理,为突破其产能瓶颈探明道路。一方面,利用密度泛函理论计算和分子动力学模拟富勒烯的形成过程,指导优化富勒烯的合成条件。另一方面,精确控制金属富勒烯合成的惰性气体压力、电弧区组分以及原料组成等条件,制备了一系列具有特定结构和功能的金属富勒烯,发展了金属富勒烯的高效制备策略。最后,还探究了金属富勒烯形成后的保护方法,并取得了一定成效,为将来金属富勒烯的产业化奠定了坚实基础。
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.
作者
华紫辉
吴波
甘利华
李慧
王春儒
HUA Zihui;WU Bo;GAN Lihua;LI Hui;WANG Chunru(Beijing National Laboratory for Molecular Sciences,CAS Key Laboratory of Molecular Nanostructure and Nanotechnology,Institute of Chemistry,Chinese Academy of Sciences,Beijing 100190,China;School of Chemical Sciences,University of Chinese Academy of Sciences,Beijing 100049,China;School of Chemistry and Chemical Engineering,Southwest University,Chongqing 400715,China;Beijing Fullcan Biotechnology Co.Ltd,Beijing 100085,China;Chifeng Fullcan Biotechnology Co.,Ltd,Chifeng 024000,Inner Mongolia,China)
出处
《硅酸盐学报》
EI
CAS
CSCD
北大核心
2023年第2期323-331,共9页
Journal of The Chinese Ceramic Society
基金
国家自然科学基金重点项目(51832008)。
关键词
富勒烯
金属富勒烯
形成机理
密度泛函理论
分子动力学模拟
fullerenes
metallofullerenes
formation mechanism
density functional theory
molecular dynamics simulation