富勒烯C_(70)吸附氧原子的密度泛函理论研究  

A density functional theory study of absorption behavior of oxygen on C_(70) fullerene

作　　者：焦志峰[1] 

机构地区：[1]南阳医学高等专科学校公共教学部,河南南阳473000

出　　处：《化学研究与应用》2012年第10期1605-1608,共4页Chemical Research and Application

基　　金：河南省教育厅自然科学研究计划项目(2011B150024)资助

摘　　要：在密度泛函B3LYP理论下,用6-31G*基函数对富勒烯C70吸附氧原子进行了理论研究。讨论了其几何结构、电子属性、反应能、电离势和电子亲和势。计算结果表明:一个氧原子吸附在C70赤道带上形成具有开环轮烯结构的e,e-C70O是最稳定的。与基态的C70O相比,C70O35具有较大的HOMO-LUMO能隙,较高的电离势和较低的电子亲和势,因此C70O35是稳定的分子。The absorption behavior of oxygen atoms on the C70 fullerene has been investigated by means of the B3LYP hybrid density functional method using 6-3 1 G＋ basis set. The geometrical structures, electronic properties, thermal stabilities as well as ionization potential and electron affinity of the systems considered are studied. The results show that the e, e-CT00 isomer with annulene-like structure is the most stable one among the eight different isomers of C7O considered. The C70O35 structure has larger HOMO-LUMO gap,higher ionization potential, and lower electron affinity than e, e-C700,implying that this molecule possesses high chemical sta- bility.

关 键 词：密度泛函理论 富勒烯C70 吸附氧 

分 类 号：O641.12[理学—物理化学]