Isomers of the Cu_5 cluster:a density function theory study  

作　　者：龚恒风 李公平 贾艳辉 

机构地区：[1]Institute of Nuclear Science and Technology,Lanzhou University

出　　处：《Chinese Physics B》2011年第3期164-169,共6页中国物理B（英文版）

基　　金：supported by the National Natural Science Foundation of China (Grant No. 10375028)

摘　　要：In this work, a systematic study of some possible isomer structures of the Cu5 cluster obtained from density functional theory methods is presented. The polarisation and pseudopotential basis sets are employed in the calculations. The results show that the binding energies, frequencies, coordination numbers and average bond lengths are in reasonable agreement with reported experimental data. Moreover, four isomers of the Cu5 cluster are obtained according to calculations, in which the most stable configuration is the planar structure. Meanwhile, two three-dimensional structures of the Cu5 cluster are obtained in this work, which might be valuable for further theoretical and experimental studies. In addition, our study proves the possibility of the isomer structures of the Cu5 cluster.In this work, a systematic study of some possible isomer structures of the Cu5 cluster obtained from density functional theory methods is presented. The polarisation and pseudopotential basis sets are employed in the calculations. The results show that the binding energies, frequencies, coordination numbers and average bond lengths are in reasonable agreement with reported experimental data. Moreover, four isomers of the Cu5 cluster are obtained according to calculations, in which the most stable configuration is the planar structure. Meanwhile, two three-dimensional structures of the Cu5 cluster are obtained in this work, which might be valuable for further theoretical and experimental studies. In addition, our study proves the possibility of the isomer structures of the Cu5 cluster.

关 键 词：density function theory Cu5 cluster isomer structure 

分 类 号：O561[理学—原子与分子物理]