Density functional calculations on the geometric structure and properties of the 3d transition metal atom doped endohedral fullerene M@C_(20)F_(20)(M=Sc-Ni)  

作　　者：唐春梅 朱卫华 邓开明 

机构地区：[1]College of Science,Hohai University [2]Department of Applied Physics,Nanjing University of Science and Technology

出　　处：《Chinese Physics B》2010年第3期302-305,共4页中国物理B（英文版）

基　　金：Project supported by the Research Starting Foundation of Hohai University (Grant No. 2084/40801130);the Natural Science Foundation of Hohai University (Grant Nos. 2008431211 and 2008430311);the Excellent Innovation Personal Support Plan of Hohai University;the Basic Scientific Research Foundation of National Central;the Special Foundation of the Natural Natural Science (Grant No. 10947132)

摘　　要：This paper uses the generalised gradient approximation based on density functional theory to analyse the geometric structure and properties of the 3d transition metal atom doped endohedral fullerene M@C20F20 （M = Sc-Ni）. The geometric optimization shows that the cage centre is the most stable position for M, forming the structure named as M@C20F20-4. The inclusion energy, zero-point energy, and energy gap calculations tell us that Ni@C20F20-4 should be thermodynamically and kinetically stablest. M@C20F20-4 （M = Sc-Co） possesses high magnetic moments varied from 1 to 6 μB, while Ni@C20F20-4 is nonmagnetic. The Ni-C bond in Ni@C20F20-4 contains both the covalent and ionic characters.This paper uses the generalised gradient approximation based on density functional theory to analyse the geometric structure and properties of the 3d transition metal atom doped endohedral fullerene M@C20F20 （M = Sc-Ni）. The geometric optimization shows that the cage centre is the most stable position for M, forming the structure named as M@C20F20-4. The inclusion energy, zero-point energy, and energy gap calculations tell us that Ni@C20F20-4 should be thermodynamically and kinetically stablest. M@C20F20-4 （M = Sc-Co） possesses high magnetic moments varied from 1 to 6 μB, while Ni@C20F20-4 is nonmagnetic. The Ni-C bond in Ni@C20F20-4 contains both the covalent and ionic characters.

关 键 词：M@C20F20 transition metal magnetic property density functional 

分 类 号：O561[理学—原子与分子物理]