Structure, fragmentation patterns, and magnetic properties of small nickel oxide clusters

Area of Science:

• Materials Science
• Computational Chemistry
• Surface Science

Background:

• Nickel oxide clusters are crucial in catalysis and materials science.
• Understanding their structure-property relationships is key for technological applications.

Purpose of the Study:

• To investigate the structural and electronic properties of nickel oxide clusters (Ni nO m 0/ ± ).
• To correlate theoretical findings with experimental data from photodissociation and Ion Mobility Mass Spectrometry.

Main Methods:

• Density Functional Theory (DFT) calculations using the generalized gradient approximation.
• Determination of ground states and low-energy isomers for neutral and charged clusters.
• Analysis of fragmentation channels and magnetic properties.

Main Results:

• Identified stable structures, including compact Ni subclusters and alternating Ni-O rings.
• Observed a drop in magnetic moment near equiatomic concentration due to antiparallel couplings.
• Found specific clusters with high magnetic moments, exceeding pure Ni clusters.

Conclusions:

• Nickel oxide clusters exhibit diverse structures and magnetic behaviors.
• Theoretical predictions align well with experimental observations.
• Certain clusters show potential for magnetic grain applications due to their unique magnetic properties.