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

Abstract

Using the xed-node di usion 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 metaldoped anionic aluminum clusters XAl􀀀 4 (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 e ects 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 signi cantly.