Insights into the nonlinear optical (NLO) response of pure Aum (2 ≥ m ≤ 7) and copper-doped Au _m -xCu _x clusters.

ABSTRACT: A series of small pure Au _m (2 ≥ m ≤ 7) and copper-doped Au _m-x Cu _x clusters was evaluated by density functional theory (DFT) at the CAM-B3LYP/LANL2DZ level for their geometric, electronic, and nonlinear optical (NLO) properties. The charge transfer for the Au cluster significantly improved by reducing the HOMO-LUMO energy gap from 3.67 eV to 0.91 eV after doping with Cu atoms. The doping of Cu also showed noteworthy impacts on other optical and NLO properties, including a decrease in the excitation energy and increase in the dipole moment and oscillator strength. Furthermore, changes in the linear isotropic and anisotropic polarizabilities (α _iso and α _aniso) and first and second NLO h

SUBMITTER: Hussain F 

PROVIDER: S-EPMC9449820 | biostudies-literature | 2022 Sep

REPOSITORIES: biostudies-literature