Isomers of the Cu5 cluster: a density function theory study

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.