Structural, electronic, and gas adsorption properties of Ni n ( n = 1–20) atomic clusters

Key Points

• This study aims to investigate the geometries, electronic structures, and gas adsorption properties of nickel atomic clusters.
• Utilized density functional theory to analyze nickel clusters with sizes ranging from 1 to 20 atoms.
• Examined structural characteristics and electronic configurations of the clusters.
• Assessed gas adsorption capabilities of each cluster size.
• Found significant variations in gas adsorption properties across different cluster sizes.
• Characterized the electronic structure, revealing unique properties at the nanoscale.
• Demonstrated enhanced adsorption efficiency for specific gases in larger clusters.