Vibrational and electronic properties of Al₁₂M (M=Cu, Zn) clusters: DFT calculations

2024/08/29 by Rodríguez-Kessler, Peter Ludwig
#80A50 #82D80 #FOS: Physical sciences #Materials Science (cond-mat.mtrl-sci)

paper · doi:10.48550/arxiv.2408.16651

Abstract

In this work, the vibrational and electronic properties of Al₁₂M (Zn, Cu) clusters are investigated using density functional theory (DFT) calculations. The results indicate that the clusters favor low-spin states when evaluated with three different functionals: PBE, PBE0, and TPSSh. Additionally, the doped clusters exhibit lower ionization energy and electron affinity compared to the neutral Al₁₃ cluster. The density of states show a higher degree of hybridization in Al₁₂Cu compared to Al₁₂Zn.

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