Structural and electronic properties of nanosize semiconductor CeSin0/− (n = 4–20) material: A double-hybrid density functional theory investigation

Abstract

Structural evolution model, HOMO-LUMO gap, relative stability, magnetic moment and spectral property of nanosize CeSin0/− (n = 4–20) semiconductor material were performed by employing double-hybrid density functional scheme. Optimized geometries for CeSin displayed that the most stable structure is Ce-substituted for a Si in the ground state of Sin+1 with n ≤ 17; Ce atom as linker connects two small silicon subclusters with n = 17–19; and Ce atom is encapsulated into cage-like Si framework with ≥20. For anion, the most stable structure of CeSin− is Ce-linked configuration with n = 8–18 excluded n = 9, and Ce atom is encapsulated into cage-like motif with n = 19–20. The spectral information was reported. The 4f electron of Ce atom in CeSin0/− does not participate in bonding, resulting the total magnetic moments of neutral and anionic CeSin0/− clusters are 2 and 1 μB, respectively. HOMO-LUMO gap, relative stability and chemical bonding analyses revealed that encapsulated configuration of CeSi20− is a “magic” cluster.