Density functional study of the structural and electronic properties of tetra-aluminum oxide (3 ≤  n  ≤ 8, λ = 0, −1) clusters

• Published in: Molecular physics Vol. 109; no. 4; pp. 603 - 612
• Main Authors: Zhong, Ming-Min, Kuang, Xiao-Yu, Wang, Huai-Qian, Li, Hui-Fang, Zhao, Ya-Ru
• Format: Journal Article
• Language: English
• Published: Abingdon Taylor & Francis Group 20.02.2011; Taylor & Francis Ltd
• Subjects: Aluminum; aluminum oxide clusters; Clusters; Density; Electronic properties; electronic property; geometric structure; Mathematical analysis; Molecular structure; Oxides; relative stability; Three dimensional
• ISSN: 0026-8976; 1362-3028
• DOI: 10.1080/00268976.2010.542777

The geometric structures, relative stabilities, and electronic properties of a series of tetra-aluminum oxide clusters, ( , ), were systematically investigated using density functional theory calculations at the B3LYP level. The optimized geometries reveal a structural transition from a two-dimensional to a three-dimensional structure for n ≤5 for the neutral species, but the three-dimensional structures are preferable for all negative clusters with the exception of . The dissociation energy, the second difference energy and the highest occupied-lowest unoccupied molecular orbital gaps as a function of the cluster size exhibit a significant even-odd alternation phenomenon. It is found that the neutral cluster is relatively stable and exhibits strong chemical stability. Furthermore, the calculated (vertical and adiabatic) electron detachment energies are also compared with previous experimental data obtained from photoelectron spectra.