Be在富勒烯C_(74)笼内稳定位置的理论研究  

Theoretical study of the stable location of Beryllium in C_(74)

作　　者：殷竟洲[1] 张圣涛[2] 

机构地区：[1]淮阴师范学院化学系,江苏淮安223300 [2]大连理工大学化学系,大连116024

出　　处：《化学研究与应用》2007年第5期498-501,共4页Chemical Research and Application

摘　　要：为了研究富勒烯金属包合物Be@C74的结构和电子性质,本文采用密度泛函理论B3LYP方法优化了Be@C74的结构,计算了它的势能面、LUMO-HOMO、电子亲和势、电子化能以及Mulliken集居数。结果表明:Be原子位于C74笼中心并且近似保持基态的电子构型;Be原子和C74笼之间是相互排斥作用;Be原子包入C74笼中心后,C74笼只有微小的变形;包合物Be@C74笼的给予和得到电力的能力与C74空笼几乎不变;Be与C74笼之间只有微小的杂化。In order to study the structural and electronic properties of endohedral fullerene Be@C74. density functional theory at 133 LYP level is applied to optimize the geometry and calculate the potential energy surface , LUMO-HOMO, electron affinity, ionization potential and Mulliken population. The results show that Be atom occupies the center of the fullerene cage and approximately keeps its atomic electronic configuration. The interaction between the Be atom and the fullerene cage turns out to be repulsive. The centric Be atom deforms the C74 fullerene cage rather slightly. The possibilities of beth accepting and denoting electron of the C74 cage are nearly unaffected by endohedral Be doping. The hybridization between the Be atom and the fullerene cage is rather slightly.

关 键 词：势能面 LUMO—HOMO 电子亲合势 离子化能 Mulliken集居数 

分 类 号：O641.121[理学—物理化学]