C60与石墨烯复合材料性能的理论研究.pdf

32 3 ( ) V o l32 N o3 20 10 6 J o f China T hree G o r ges U niv. ( N atura l Sciences) J un2010 C60 易 佳 王 昭 毛 峰 黄祥平 魏慧丽 张昌远 ( 三峡大学理学院, 湖北 宜昌 443002) 采用基于密度泛函理论的第一性原理, 计算了C60 与石墨烯两种可能的复合材料的电 结 构, 分析了复合材料的能带结构电 态密度和H irshef eld 电荷转移. 计算结果显示, 复合材料表 现出导体性质. 胺酸肽酯; C60 与石墨烯复合材料; 第一性原理 T B33 A 167 2948X( 2010) Theoreti cal Study of C60/ Graphene Hybrid Material Y i Jia Wang Zh ao M ao Fen g H u an g Xiang ping Wei H uili Zh ang Ch an gyuan ( Col leg e of Science, China T hree Gorges U niv. , Y ich ang 44 3002 , China) Abstract T he elect ro nic st ru ct ur es of tw o kinds of C60/ graphene hy brid materials w ere calculat ed u sing first principle met hod based on t he den sit y f unct io nal t heor y . A nd t he str ucture ch ang e, band st ru ct ure, den sit y of st ates and t he H ir shef eld charg e t ran sf er w ere analy zed. It w as f ound t h at t he C60/ g raphene hy br id mat er ials ar e met al. Keywords amine acid p ept ide est er s; C60/ g raphene hybrid mat erials ; first pr inciple , , , , 1 . , . C60 , , . , , [ 12] . A kihiro H ashimo to , C60 [ 3] . Wu Xiaojun C60/ CNT ( ) , C60 [ 4] CN T C- C , CN T , C60 ( nanobu ds) [ 5] , C60 C- C . Zh ang 1 Zh ang X iaoy an [ 6] [ 6] Xiaoyan C60 Zh ang X iaoy an , , , C60 , . C60 20 100325 ( 2004Z002) ( 1986- ) , , , . Email y ijia_ct gu@ 163. com 32 3