Study of the geometric structures and electronic properties of MB80/-1(M=Li,Na,Rb,Cs)clusters
This work studied the geometric structures and bonding characteristics of MB80/-(M=Li,Na,Rb,Cs)clusters by employing the CALYPSO software combined with DFT.The structural analysis results show that the ground state structures of MB80/-clusters all have similar geometric configurations with the hexagonal pyramid structures,and the bond lengths of their M-B bonds tend to increase with the increase of the atomic number of doped atoms.Through stability analysis,we found that the energy gap between the highest occupied molecular orbital and the lowest unoccupied molecular orbital(HOMO-LUMO energy gap)and average binding energy(Eb)of LiB8-cluster are the largest,so this cluster is a relatively stable structure in the system.Charge transfer analysis shows that the doped alkali metal atoms act as electron donors in the studied system.Finally,the results of bonding analysis show that the stability of LiB8-1 cluster comes from the 2p orbitals of B atoms and the high contributions of 2s and 2p orbitals of Li atoms at HOMO and LUMO;AdNDP analysis shows that both B and Li atoms are participated into the bonding,which is also conducive to the formation of high stability of LiB8-clus-ters.We hope that our work can provide guidance for further research on alkali metal doped boron clusters.
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