Electronic Structure and Chemical Bonding of a Highly Stable and Aromatic Auro–Aluminum Oxide Cluster

• Published in: The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Vol. 118; no. 28; pp. 5204 - 5211
• Main Authors: Lopez, Gary V, Jian, Tian, Li, Wei-Li, Wang, Lai-Sheng
• Format: Journal Article
• Language: English
• Published: United States American Chemical Society 17.07.2014
• Subjects: Aluminum; Bonding; Bonding strength; Chemical bonds; Clusters; Electronics; Oxides; Stability
• ISSN: 1089-5639; 1520-5215
• DOI: 10.1021/jp504236s

We have produced an auro–aluminum oxide cluster, Au2(AlO)2 – , as a possible model for an Au–alumina interface and investigated its electronic and structural properties using photoelectron spectroscopy and density functional theory. An extremely large energy gap (3.44 eV) is observed between the lowest unoccupied and the highest occupied molecular orbitals of Au2(AlO)2, suggesting its high electronic stability. The global minima of both Au2(AlO)2 – and Au2(AlO)2 are found to have D 2h symmetry with the two Au atoms bonded to the Al atoms of a nearly square-planar (AlO)2 unit. Chemical bonding analyses reveal a strong σ bond between Au and Al, as well as a completely delocalized π bond over the (AlO)2 unit, rendering aromatic character to the Au2(AlO)2 cluster. The high electronic stability and novel chemical bonding uncovered for Au2(AlO)2 suggest that it may be susceptible to chemical syntheses as a stable compound if appropriate ligands can be found.