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内嵌金属富勒烯是一类具有新奇性质的富勒烯基化合物.最近,含有七元环的非经典内嵌金属富勒烯被实验报道.然而,因结构的多样性和计算量的挑战性,目前尚无有关非经典内嵌金属富勒烯的系统计算研究.本文采用密度泛函理论方法和拓展的螺旋算法,系统考察了C_(76)的经典结构和非经典结构的内嵌金属氮化物富勒烯MSc_2N@C_(76)(M=Sc,Y,La).结果显示,非经典内嵌金属富勒烯与经典内嵌金属富勒烯是竞争性的,且它们之间可以通过Stone-Wales旋转或C_2插入、挤出而实现相互转化;非经典富勒烯在内嵌金属富勒烯的形成过程中发挥了重要的作用.
Recently, the non-classical embedded fullerenes containing seven-membered rings have been reported experimentally.However, due to the structural diversity and the computational burden There is no systematic study on the non-classical embedded fullerenes.In this paper, the density functional theory (DFT) method and the extended spiral algorithm were used to systematically investigate the C_ (76) classical and non-classical inner- The results show that the non-classical embedded metal fullerenes are competitive with the classical embedded metal fullerenes, and they can be Through the Stone-Wales rotation or C 2 insertion, extrusion and achieve mutual transformation; non-classical fullerenes play an important role in the formation of embedded metal fullerenes.