摘要
采用基于第一性原理的全势能线性糕模轨道分子动力学（FP-LMTO-MD）方法研究了替代式富勒烯C59X（X=Si,O）的几何结构和稳定性.研究表明尽管在掺杂原子附近发生一定程度的畸变,但优化后的结构仍然保持C60的笼状结构.与纯富勒烯相比,它们的结合能降低,稳定性减弱.
In this paper,we have investigated the geometric structures and stability of endohedral fullerene C59X （ X = Si,O） by using a full-potential linear-muffin-tin-orbital molecular-dynamics method （ FP-LMTO-MD） . It has been found that all optimized structures keep the cage configuration of C60 even though they undergo some deformation in the vicinity of doping atoms. By comparison,their binding energy per atom is smaller than their corresponding pure C60 fullerene。The doping atoms make their stability decline.
出处
《佳木斯大学学报（自然科学版）》
CAS
2010年第4期624-626,共3页
Journal of Jiamusi University：Natural Science Edition
关键词
掺杂原子
富勒烯
稳定结构
结合能
doping atom
fullerene
stable structure
binding energy
