C20富勒烯分子及C20^±富勒烯离子特性分析与比较  

Analysis and Comparison of the Characteristics for the Fellerene C20 and C20^±

作　　者：张秀梅[1] 王利光[1] 

机构地区：[1]江南大学理学院,江苏无锡214122

出　　处：《微纳电子技术》2011年第12期777-781,共5页Micronanoelectronic Technology

基　　金：国家重点基础研究发展计划(973计划)资助项目(2003CB716204);江苏省自然科学基金资助项目(BK2008097);中央高校基础科研专项资金资助项目(JUSRP31005)

摘　　要：以C1对称C20富勒烯分子为模型,在Gussion03上做了结构优化、频率计算以及自然键轨道理论(NBO)计算,并在同样的方法和基组下分别对C20分子得失一个电子的情况做了计算,并进行了分析和比较。结果表明:C1对称C20富勒烯分子不稳定,易于得失电子而以离子形式存在。C20,C2+0,C2-0三者的能量关系为:EC20>EC2+0>EC2-0,C20更容易得到电子,成为C2-0。三种分子的能隙关系为:ΔEC20>ΔEC2+0>ΔEC2-0,说明C20分子带电后电子性质更活泼。The fullerene C20 with the symmetry of C1 was modeled and optimized, and the frequency and natural bond orbital （NBO） were obtained on Gussion 03. C20^＋ and C20^- were also studied with the same method and basic set, and the analysis and comparison of which were carried out. The results show that C20 with the symmetry of Cl is unstable, and it is easy to lose or get an electron and becomes a fullerene ion. The energy relation of C20, C20^＋ and C20^- is EC20 〉 EC20^＋ 〉EC20^-, which suggests that C20 is easily to get an electron and becomes C~. The energy gap relation of C20, C20^＋ and C20^- is △EC20〉△EC20^＋〉△EC20^-, which shows that after C20 gets an electron, the electronic structure of C20^- is more active. The hybridization of C20^＋ is close to sp^2.

关 键 词：C20富勒烯分子 C2±0富勒烯离子 能隙 自然键轨道理论(NBO) 杂化 

分 类 号：TB383[一般工业技术—材料科学与工程] TN304.18[电子电信—物理电子学]