富勒烯及金属富勒烯的形成机理

Formation Mechanism of Fullerenes and Metallofullerenes

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.