异质富勒烯[4,6]-C_(22)X_2(X=B,N)的密度泛函理论研究  

Study of Density Functional Theory on Hetrofullerence [4,6]-C_(22)X_2(X=B,N)

作　　者：苗树青[1] 黎安勇[2] 

机构地区：[1]海南大学公共实验中心,海南海口570228 [2]西南大学化学化工学院,重庆北碚400715

出　　处：《海南大学学报（自然科学版）》2009年第4期358-360,368,共4页Natural Science Journal of Hainan University

摘　　要：在混合密度泛函B3LYP理论下,用6-31G(d)基函数对同位置取代[4,6]-C24所得的3种衍生物(C22BN,C22B2和C22N2)进行了几何构型优化和频率分析,计算了前线轨道能级差、电离势、电子亲和势、绝对电负性和整体硬度.结果表明,所研究的C22X2(X=B,N)3种衍生物中,C22B2具有最小的电离势I、电子亲和势A和绝对电负性χ,这说明它更容易被氧化和与亲电试剂反应.与全碳分子C24相比,B,N的取代降低了富勒烯分子的稳定性.Density functional theoly （B3 LYP/6-3 1 G （d）） was applied to optimize the geometry structure and analysis the frequency of three derivatives （C22 BN, C22B2 and C22 N2） of B, N-substituted with fullerenes [ 4,6 ]- C24. Gap between HOMO and LUMO, ionization potentials, electron affinities, absolute electronegativities and globle hardnesses were calculated. The results indicated that C22B2 have the smallest ionization potential, electron affinities and absolute electronegativities in comparison with C22 BN and C22 N2, and it is easier to be oxidized and react with eleetrophone. Compared with C24, the B,N substitutions caused the stability of C22X2 （X =B,N） molecules.

关 键 词：密度泛函理论 异质富勒烯 稳定性 氧化还原活性 

分 类 号：O561.1[理学—原子与分子物理]