Study on structures, electronic, spectral and thermodynamic properties of lanthanide-doped boron-based MBn−(M=La, Ce, Pr; n=8, 9) clusters.

Here we reported the structures, electronic, spectral and thermodynamic properties of MB n −(M = La, Ce, Pr; n = 8, 9) clusters using Crystal structure Analysis by Particle Swarm Optimization (CALYPSO) searching method and density functional theory (DFT). Results found that the lowest structures of MB n −(M = La, Ce, Pr; n = 8, 9) possess the half-sandwich structure with C s symmetry, respectively. Based on the lowest energy structures, the electronic properties are analyzed by calculating charge transfer, electron localization function and polarizability; the photoelectron spectra, infrared spectra, Raman spectra and UV-vis spectra are computationally simulated to facilitate their spectral characterizations. At last, thermodynamic properties are symmetrically investigated for doped systems. We believe that our research will provide useful motivation for further experimental and theoretical investigations of lanthanide-doped boron based nanomaterials. [ABSTRACT FROM AUTHOR]