Electronic structure of metal-doped aluminum clusters by quantum Monte Carlo method

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Using the fixed-node diffusion quantum Monte Carlo method (FN-DMC), the density functional theory (DFT), and the Hartree-Fock (HF) approximation, we investigate the valence electron binding energies of atomic clusters. Calculations are applied to the metal-doped anionic aluminum clusters (X = K, Rb, Ag, and Au) and their vertical detachment energies (VDE) are obtained. A comparison between the FN-DMC results and the HF ones allows us to quantify the electron correlation effects and their impact on the stability of the clusters. The analysis reveals that the electron correlation enhances the vertical detachment energies of the atomic clusters significantly.