Investigating structural and electronic properties of neutral zinc clusters: a G0W0 and G0W0Г0(1) benchmark

Abstract

The structural and electronic properties of zinc clusters (Znn) for a size range of n = 2–15 are studied using density functional theory. The particle swarm optimization algorithm is employed to search the structure and to determine the ground-state structure of the neutral Zn clusters. The structural motifs are optimized using the density functional theory approach to ensure that the structures are fully relaxed. Results are compared with the literature to validate the accuracy of the prediction method. The binding energy per cluster is obtained and compared with the reported literature to study the stability of these structures. We further assess the electronic properties, including the ionization potential, using the all-electron FHI-aims code employing G0W0 calculations, and the G0W0Г0(1) correction for a few smaller clusters, which provides a better estimation of the ionization potential compared to other methods.

Keywords

• binding energies
• calypso structure prediction
• dft
• g0w0 studies
• zinc clusters
• zinc isomers