Structure,stability and electronic properties of Ce3Sn+/0/-(n=1～12)clusters
The ground state structure,stability and electronic properties of Ce3Sn+/0/-clusters were studied by using global search technique and the TPSSh density functional method.The results show that the growth mode of the ground state structures of Ce3Sn+/0/-clusters is:when n=5～12,their ground state structures are all composed of a double triangular pyramid configuration Ce3S4 with S atom as co-vertice and 1～8 S atoms adsorbed on it,respectively.Based on the determination of the ground state structure,the photoelectron spectroscopy(PES)of anionic clusters was simulated,and the electron affinity energy(EA),ionization potential(IP),average bond energy(Eb),second-order energy difference(∆2E)and HOMO-LUMO(Egap)energy gap of the clusters were calculated.The results show that Ce3S4+cluster have good thermodynamic and chemical stability,and can be used as the most suitable structural unit of new multifunctional nanomaterials.
Ce3Sn+/0/-clustersground state configurationphotoelectron spectroscopy
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