Structural evolution and bonding properties of Nb1–2Gen−/0 (n = 3–7) clusters: Anion photoelectron spectroscopy and theoretical calculations

• Published in: The Journal of chemical physics 2024-04, Vol.160 (16)
• Main Authors: Lu, Sheng-Jie, Gao, Zhao-Ou
• Format: Article
• Language: English
• Subjects: Anions; Clusters; Density functional theory; Evolution; Germanium; Mathematical analysis; Niobium; Photoelectrons
• ISSN: 0021-9606; 1089-7690
• DOI: 10.1063/5.0204633

This study presents a collaborative experimental and theoretical investigation into the structures and electronic properties of niobium-doped germanium clusters. Anion photoelectron spectra for Nb1–2Gen− (n = 3–7) clusters were acquired using 266 nm photon energies, enabling the determination of adiabatic detachment energies and vertical detachment energies. In conjunction with these experimental measurements, density functional theory (DFT) calculations were conducted to validate the experimentally obtained electron detachment energies and elucidate the geometric and electronic structures of each anionic cluster. The agreement between DFT calculations and experimental data establishes a solid foundation for assessing the structural evolution and electronic properties of niobium-doped germanium clusters. It is noted that both neutral and anionic clusters exhibit predominantly similar overall structural characteristics, with the exception of Nb2Ge6− and Nb2Ge6. Furthermore, this investigation emphasizes the exceptional chemical stability of the D3d symmetric chair-shaped structure in Nb2Ge6−, providing insights into its bonding characteristics.