%0 Journal Article
%T Calculation study of the geometry structures and electronic properties of heterofullerenes C19M(M=Cr,Mo,W)<br>异质富勒烯C19M(M=Cr,Mo,W)的结构和电子性质的计算研究
%A Zhang Xiu-Rong
%A Bao Hong-Lu
%A Li Yang
%A <br>张秀荣
%A 包虹璐
%A 李扬
%J 物理学报
%D 2012
%I 
%X The possible geometrical structures of C19M(M=Cr,Mo,W) molecules are optimized by using the density functional theory (B3LYP) at the LANL2DZ level. For the ground state structures of C19M(M=Cr, Mo, W) clusters, the physical and the chemical properties are studied. The results show that the kinetic stabilities of the C19M clusters with different M atoms are almost the same. Theis thermodynamic stabilities are obviously increased with the increase of atomic number. It can be found from the frontier orbital that the M atoms have the effects on the orbits more or less. M atom contribution to the orbits roughly increases with M atomic number increasing. A great many of positive charges accumulate on the M atoms in C19M clusters. Their aromaticity decreases with the increase of atomic number.
%K heterofullerenes C19M
%K structure and stability
%K electronic property
%K density functional theory<br>异质富勒烯C19M
%K 结构和稳定性
%K 电子性能
%K 密度泛函理论
%U http://www.alljournals.cn/get_abstract_url.aspx?pcid=6E709DC38FA1D09A4B578DD0906875B5B44D4D294832BB8E&cid=47EA7CFDDEBB28E0&jid=29DF2CB55EF687E7EFA80DFD4B978260&aid=2C2DE33E892A882015547E4C4BCD2205&yid=99E9153A83D4CB11&vid=1D0FA33DA02ABACD&iid=E158A972A605785F&sid=6CEA96D38774EA3D&eid=6CEA96D38774EA3D&journal_id=1000-3290&journal_name=物理学报&referenced_num=0&reference_num=13