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.

中文翻译：

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Nb1–2Gen−/0 (n = 3–7) 团簇的结构演化和成键特性：阴离子光电子能谱和理论计算

本研究对铌掺杂锗团簇的结构和电子特性进行了合作实验和理论研究。使用 266 nm 光子能量获得 Nb1–2Gen− (n = 3–7) 团簇的阴离子光电子能谱，从而能够确定绝热脱离能和垂直脱离能。结合这些实验测量，进行密度泛函理论（DFT）计算，以验证实验获得的电子脱离能并阐明每个阴离子簇的几何和电子结构。 DFT 计算与实验数据之间的一致性为评估铌掺杂锗团簇的结构演化和电子特性奠定了坚实的基础。值得注意的是，除了 Nb2Ge6− 和 Nb2Ge6 之外，中性团簇和阴离子团簇都表现出主要相似的整体结构特征。此外，这项研究强调了 Nb2Ge6− 中 D3d 对称椅形结构的卓越化学稳定性，提供了对其键合特性的深入了解。