Structure, Electronic and Magnetic Properties of Mn_n (n=2- 8) Clusters: A DFT Investigation

摘要

A detail studyon the stability, electronic and magnetic properties of Mn_n(n=2-8) cluster series is performed under the utilization ofdensity functional theory (DFT). The binding energy (B.E.), HOMO-LUMO energy gap (HLG), chemical hardness (η), ionization potential (I.P), electron affinity (E.A)and electronegativity (x) of these clusters are predicted. We have also studied the magnetic moments associated with the stable cluster isomers. The lowest energy structures for each cluster sizes aredetermined with a systematic search imposing all possible initial magnetic configuration on the cluster. All the calculations are carried out using a popular GGA functional PBE as proposed by Pardew, Burke and Ernzerhof and implemented in the VASP program.