Investigating the effects of oxygen doping on the structural and electronic properties of small lithium clusters using density functional theory, quantum Monte Carlo, and Hartree–Fock calculations

• Published in: Chemical physics letters Vol. 831; p. 140856
• Main Authors: Brito, B.G.A., Hai, G.-Q., Cândido, L.
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 16.11.2023
• Subjects: Ab initio calculations; Atomic and electronic structures; Binding energy; Correlation energy; Oxygen-doped lithium clusters; Oxygen-doped lithium clusters; Atomic and electronic structures; Ab initio calculations; Correlation energy; Binding energy
• ISSN: 0009-2614; 1873-4448
• DOI: 10.1016/j.cplett.2023.140856

We investigate the influence of oxygen doping on the structural and electronic properties of small lithium clusters using DFT, QMC and HF methods. The results show that substitution with oxygen shortens the bonds and reduces the coordination number of the clusters. The Li-O bonds are mainly polar covalent. Larger clusters exhibit greater stability due to oxygen. Electrostatic and exchange interactions strengthen the bonds, while electron correlation increases their stability. The results were compared with previously available theoretical and experimental work. [Display omitted] •Oxygen doping strengthens lithium cluster bonds, impacting structure and electron properties, aiding materials design.•Oxygen markedly enhances Li-O bonds, influencing electronic structure for potential material improvements.•Study offers guidance for developing novel materials by understanding the effects of oxygen doping in lithium clusters.