全金属团簇Be_3^(2-)芳香性的理论研究  

The theoretical study on the aromaticity of all-metallic dianion Be_3^(2-)

作　　者：王怀兴[1] 刘勇[1] 智先行[1] 池贤兴[2] 

机构地区：[1]湖北第二师范学院物理与电子信息学院,湖北武汉430205 [2]温州大学物理与电子信息学院,浙江温州325027

出　　处：《湖北大学学报（自然科学版）》2013年第2期185-188,241,共5页Journal of Hubei University：Natural Science

基　　金：浙江省自然科学基金(102069)资助

摘　　要：将芳香性概念扩展到全金属团簇Be23-,运用密度泛函理论(B3LYP,B3PW91),从头算方法(MP2),对全金属团簇Be23-,NaBe3-和Na2Be3的稳定结构、振动频率与电子总能量(考虑了零点能ZPE)作理论计算.计算的结果显示,NaBe3-和Na2B23-团簇中包含一个正三角形的阴离子Be23-.并根据芳香性的平面、电子结构、核独立化位移(NICS)以及它们的分子轨道几个标准进行分析.分析的结果指出,2个离域化的π电子遵循4n+2电子计算规则,并且呈现出π芳香性.We extended the aromaticity concept to all-metallic anion Be32-. The electronic structure of the Be32-, NaBe; and Na2Be3 clusters was investigated at the B3LYP/6-311＋G（d）, MP2/6-311＋G（d） and CGSD（T）/6-311＋G（d） level of theory. The computed results indicated that NaBe2 and Na2 Be32- clusters contained an equilateral trigonal dianion interacting with Na atom. The aromatic character of these clusters had been analyzed based on planarity, electronic stability, nuclear independent chemical shift （NICS） values and their molecular orbitals pictures. The detailed Mos analysis further revealed that there were two delocalized π electrons which adhered to the 4n＋2 electron counting rule respectively and played an important role in rendering these species the aromaticity.

关 键 词：密度泛函理论 芳香性 全金属团簇 原子化能 

分 类 号：O562.1[理学—原子与分子物理]