Dispersion leading potential energy surface of N2·NbN12-: Anion photoelectron spectroscopy and theoretical studies

Kai-Wen Liu; Bin Yang; Peng Wang; Shuai-Ting Yan; Xi-Ling Xu; Hong-Guang Xu; Wei-Jun Zheng

doi:10.1063/5.0232657

Dispersion leading potential energy surface of N2·NbN12-: Anion photoelectron spectroscopy and theoretical studies

J Chem Phys. 2024 Oct 28;161(16):164303. doi: 10.1063/5.0232657.

Authors

Kai-Wen Liu^{1

2}, Bin Yang³, Peng Wang⁴, Shuai-Ting Yan^{1

2}, Xi-Ling Xu^{1

2}, Hong-Guang Xu^{1

2}, Wei-Jun Zheng^{1

2}

Affiliations

¹ Beijing National Laboratory for Molecular Sciences (BNLMS), State Key Laboratory of Molecular Reaction Dynamics, Institute of Chemistry, Chinese Academy of Sciences, Beijing 100190, China.
² University of Chinese Academy of Sciences, Beijing 100049, China.
³ Xi'an Modern Chemistry Research Institute, Xi'an 710065, China.
⁴ State Key Laboratory of Low-Dimensional Quantum Physics and Department of Physics, Tsinghua University, Beijing 100084, China.

PMID: 39435836
DOI: 10.1063/5.0232657

Abstract

In order to understand the dispersion interactions between molecules and to provide information about the potential energy surface of geometry evolutions, NbN12- and N2·NbN12- complexes were investigated by using photoelectron spectroscopy and ab initio calculations. The experimental adiabatic detachment energy (ADE) and vertical detachment energy (VDE) of NbN12- were both measured to be 2.129 ± 0.030 eV. The experimental ADE and VDE of N2·NbN12- were measured to be 2.17 ± 0.05 and 2.23 ± 0.05 eV, respectively, which are slightly higher than those of NbN12-. The structures of NbN12-/0 were confirmed to be hexacoordinated octahedrons. The investigation of N2·NbN12- structures shows that it is stable for N2 to bind to the face or vertex site of octahedron NbN12-; the face-side-on structure has the lowest energy. The calculations based on symmetry-adapted perturbation theory suggest that the dispersion term is predominant and leads to the stability of N2·NbN12- complexes.