Issue 20, 2024

Geometries and stabilities of chromium doped nitrogen clusters: mass spectrometry and density functional theory studies

Abstract

Metal-doped nitrogen clusters serve as effective models for elucidating the geometries and electronic properties of nitrogen-rich compounds at the molecular scale. Herein, we have conducted a systematic study of VIB-group metal chromium (Cr) doped nitrogen clusters through a combination of mass spectrometry techniques and density functional theory (DFT) calculations. The laser ablation is employed to generate CrNn+ clusters. The results reveal that CrN8+ cluster exhibits the highest signal intensity in mass spectrometry. The photodissociation experiments with 266 nm photons confirm that the chromium heteroazide clusters are composed of chromium ions and N2 molecules. Further structural searches and electronic structure calculations indicate that the cationic CrN8+ cluster possesses an X shaped geometry with D2 symmetry and exhibits robust stability. Molecular orbital and chemical bonding analyses demonstrate the existence of strong interactions between Cr+ cation and N2 ligands. The present findings enrich the geometries of metal doped nitrogen clusters and provide valuable guidance for the rational design and synthesis of novel transition metal nitrides.

Graphical abstract: Geometries and stabilities of chromium doped nitrogen clusters: mass spectrometry and density functional theory studies

Supplementary files

Article information

Article type
Paper
Submitted
22 mars 2024
Accepted
29 avr. 2024
First published
03 mai 2024

Phys. Chem. Chem. Phys., 2024,26, 14538-14546

Geometries and stabilities of chromium doped nitrogen clusters: mass spectrometry and density functional theory studies

Z. Jiang, P. Fu, M. Chen, C. Chen, B. Chen, W. Dai, K. Ding and C. Lu, Phys. Chem. Chem. Phys., 2024, 26, 14538 DOI: 10.1039/D4CP01203H

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