CuCn0/+/-（n=1-3）团簇的密度泛函理论研究  

Research on CuCn0/+/-（n=1-3） Clusters with Density Functional Theory

作　　者：徐秋红 裴玲 Xu Qiuhong;Pei Ling(College of Chemical Engineering and Safety,Binzhou University,Binzhou 256603,China)

机构地区：[1]滨州学院化工与安全学院

出　　处：《山东化工》2019年第23期3-5,共3页Shandong Chemical Industry

基　　金：滨州学院科研基金项目(2014BZXYG07)

摘　　要：利用Gaussian16程序,采用密度泛函理论(DFT)的B3LYP和PBE1PBE计算方法,对CuCn^0/+/-(n=1-3)团簇的结构和性质进行了研究。其中C原子采用6-311+G(d,p)基组,Cu原子采用Stuttgart赝势基组。结果表明:CuCn(n=1-3)、CuCn+(n=1-3)和CuCn-(n=1-3)团簇的最稳定结构相似,只是键长、键角有所不同。自然键振动理论(NRT)和自然键轨道(NBO)计算结果表明:铜和碳之间主要是离子键作用。The structure and properties of CuCn^0/+/-(n=1-3)clusters were studied by using B3LYP and PBE1PBE calculation methods of density functional theory(DFT)with Gaussian 16 program.The 6-311+G(d,p)basis set was used for C and the stuttgart basis set was used for Cu throughout this work.The results showed that the most stable structures of CuCn(n=1-3),CuCn+(n=1-3)and CuCn-(n=1-3)clusters were similar,except that bond lengths and bond angles were different slightly.The results of natural bond vibration theory(NRT)and natural bond orbital(NBO)showed that the main interaction between Cu and C was ionic bond.

关 键 词：碳团簇 铜团簇 铜碳团簇 密度泛函理论 

分 类 号：O641.12[理学—物理化学]