生长中纳米碳管的电子结构.PDF

Vol.22 高 等学校 化学 学 报 No. 11 2 0 0 1 11 CHEMICAL JOU RNAL OF CHINESE UNIVERSITIES 周　刚　段文晖　顾秉林 (, 100084) , , , , , ; . . ; ; ; 641 0251-0790( 2001) 11-1889-04 O A [ 13] , , . (SWNT) , [4,5] , , [6,7] . , , (MWNT) , . , , , , . 1 [8] (HRTEM) , : , , , [9, 10] . : 15 , 12, 168 C Ar chair C(6,6) , H-, , , 1(A) . C C 0. 144 n , C H 0. 110 n . .1 - ( ) Fig Geometrical structures of single walled carbon nanotubes in the growth without relaxation A and with relaxation( B) [ 11] . , 2s 2p 1s C H , 900. : 2000-11-20. : ( 1970 ) , , , . 　1　89　0 高 等学 校 化学 学 报 Vol.22 2 2 , . (-) H [ 12] [ 13] [ 14] , . 2( ), A , , , . 2( B) , 2 2 2 , s p p 2s , 2p . , , 2 . , p , . .2 ( ) ( ) - Fig Total A and local B density of states for closed and growing single walled carbon nanotubes (A) Solid line represents growing SWNT s; dashed linerepresents closed SWNT s. (B) Solid lines represent the tube body; dashed lines represent the tube outh. 3 . 3 ,