Study on Structure and Property of Lutetium Introduced Silicon Clusters LuSi n (n=3-10) and Their Anions with Density Functional Theory

The geometries, electronic structures and properties including simulated photoelectron spectra (PES), adiabatic electron affinities (AEAs), and relative stability of LuSi (n) (n = 3-10) and their anions were investigated adopting the ABCluster global search technique combined with density functional methods. The results revealed that the most stable structures of neutral belong to "substitutional structure", but not for their anions. The additional electron effects on the most stable structure are intense. The TPSSh AEAs of LuSi (n) (n = 6-9) agree excellently with the experimental data. The mean absolute error and the largest error are only 0.03 eV and 0.05 eV, respectively. The agreement between the experimental and theoretical PES indicates that the most stable structures of LuSi (n) (-) (n = 6-10) are trustworthy. The DEs and charge transfer are calculated to explain the relative stabilities. HOMO-LUMO gaps reveal that introducing Lu atom to Si (n) (n = 3-10) raises the photochemical sensitivity.