On the Electronic and Structural Properties of Tri-Niobium Oxide Clusters Nb₃O_n⁻ (n = 3−8): Photoelectron Spectroscopy and Density Functional Calculations

Abstract

The electronic and structural properties of a series of triniobium oxide clusters, Nb 3 O n -and Nb 3 O n (n ) 3-8), are investigated using photoelectron spectroscopy (PES) and density functional theory (DFT) calculations. PES spectra are obtained for

High reactivity of nanosized niobium oxide cluster cations in methane activation: A comparison with vanadium oxides

“…17,42,62,63,67,70,71,84,85 B3LYP was also adopted in many comparative studies on Group VB metals oxide clusters. 49,51,[53][54][55]86 Here, we performed a benchmark calculation on Nb and its monoxide clusters using B3LYP/TZVP/Def2-TZVP.…”

“…They concluded that different modes of attack in the initial phase of C-H bond activation together with quite different bond-dissociation energies of the M-O bonds caused the rather varying reactivities. Wang and coworkers 51,54,67,70 investigated the structures of anionic and neutral Nb oxide clusters by photoelectron spectroscopy (PES) and computational chemistry. The PES data also provided valuable benchmarks for density functionals, and B3LYP was found suitable for Nb and Ta oxides.…”

The photoelectron-imaging spectroscopic study and chemical bonding analysis of VO2−, NbO2− and TaO2−

“…[7][8][9][10][11][12][13] Moreover, vanadium, niobium and tantalum oxides have been extensively studied in the gas phase and solid matrices via spectroscopy. [14][15][16][17][18][19][20][21][22][23] The laser ablation of transition metal oxides shows very rich chemical properties due to the high reactivity of these ablated metal atoms, and a large number of products were observed. 14,15 The M-oxygen system (M stands for a transition metal) contains lot of products: MO, MO 2 , MO À , MO Herein, we rst report the photoelectron spectroscopic results of NbO 2 À using photoelectron velocity map imaging (PE-VMI).…”

Structures at the Atomic Level of Cobalt, Zinc and Lead Niobates (with an Appendix: Atomic structure of cobalt niobate crystal)

“…Also given in the same Table are the bond lengths from the literature 10-15 closest to the radii sum obtained here. Comparison of the bond lengths from the literature [11][12][13][14][15][16] with the sums of the radii of adjacent atoms and or ions (see Table II) in cobalt, zinc and lead niobates.…”