物理学报2012，Vol.61Issue(2)：341-346,6.
内掺过渡金属非典型富勒烯M@C_（22）（M=Sc,Ti,V,Cr,Mn,Fe,Co,Ni）几何结构、电子结构、稳定性和磁性的密度泛函研究
Density functional calculations of geomatric structure,electronic structure,stability,and magnetic properties of transitional atom endohedral unclassical fullerene M@C-（22）（M=Sc,Ti,V,Cr,Mn,Fe,Co and Ni）
摘要
Abstract
The generalized gradient approximation（GGA） based on density functional theory（DFT） is used to analyze the structural and electronic properties of the unclassical endohedral fullerene M@C_（22）（M=Sc,Ti,V,Cr,Mn,Fe,Co and Ni）.It is found that the groundstate structure of the unclassical fullerene C_（22）is a spin singlet cage containing one four-membered ring and the doping of transition metal atom can obviously enhance the stability.It is discovered that the C-M bond have both the covalent and the ionic characteristics. The analyses of magnetism,energy levels,orbital wave functions and density of states show the hybridization between the 3d orbital of M atom and the C atomic orbital in C_（22）.In addition,Ti,Cr,Fe and Ni atoms become non-magnetic after they have been doped into the C_（22）.关键词
富勒烯C~（22）和M@C~（22）/几何结构/电子结构/密度泛函理论Key words
C_（22）/M@C_（22）/fullerene/geometric structure/electronic structure/density functional theory分类
化学化工引用本文复制引用
唐春梅,郭微,朱卫华,刘明熠,张爱梅,巩江峰,王辉..内掺过渡金属非典型富勒烯M@C_（22）（M=Sc,Ti,V,Cr,Mn,Fe,Co,Ni）几何结构、电子结构、稳定性和磁性的密度泛函研究[J].物理学报,2012,61(2):341-346,6.基金项目
国家自然科学基金 （）
中国博士后基金 （）
江苏省博士后基金 （）
河海大学科研启动费（批准：2084/40801130）,河海大学优秀创新人才计划和中央高校基本科研业务费（批准号：2009B26314,2010B29014）资助的课题~~ （）
