Structures and vibrations of Nb3O and Nb3O-: a density functional study

Area of Science:

• Computational chemistry
• Materials science
• Quantum mechanics

Background:

• Niobium trimer monoxide (Nb3O) is a molecule of interest in materials science.
• Understanding its electronic structure and stability is crucial for potential applications.

Purpose of the Study:

• To determine the ground state structures of neutral and anionic niobium trimer monoxide (Nb3O and Nb3O-).
• To calculate key molecular properties such as equilibrium structure parameters, harmonic frequencies, and adiabatic electron affinity.
• To validate computational methods by comparing simulated photoelectron spectra with experimental data.

Main Methods:

• Density functional calculations using scalar quasirelativistic effective core potentials.
• Simulation of pulsed field ionization-zero electron kinetic energy (PFI-ZEKE) photoelectron spectra.
• Investigation of various isomers for both neutral and anionic Nb3O.

Main Results:

• Identification of a planar C(2v) structure with an edge-bound oxygen atom as the ground state for both Nb3O and Nb3O-.
• Calculation of equilibrium structure parameters and harmonic frequencies for the ground state structures.
• Good agreement between calculated and experimental adiabatic electron affinity and vibrational frequencies.

Conclusions:

• The planar C(2v) structure is the stable ground state for niobium trimer monoxide and its anion.
• The employed computational methods accurately predict the properties of Nb3O, validated by experimental photoelectron spectroscopy.
• This study provides essential data for understanding the fundamental properties of niobium-oxygen clusters.