Structural variation of silver clusters from Ag13 to Ag160.

Area of Science:

• Materials Science
• Computational Chemistry
• Nanotechnology

Background:

• Understanding the structural evolution of metal clusters is crucial for their application in catalysis and materials science.
• Previous studies have investigated silver clusters up to Ag(120), but larger structures and detailed motif transitions require further exploration.

Purpose of the Study:

• To determine the stable structures of silver clusters from Ag(121) to Ag(160).
• To investigate the structural characteristics and motif evolution of silver clusters with increasing size.
• To compare computational findings with experimental results.

Main Methods:

• Utilized a modified dynamic lattice searching (DLS) method, termed DLS with constructed core (DLSc).
• Employed the Gupta potential to model interatomic interactions among silver atoms.
• Analyzed structures from Ag(13) to Ag(160), integrating previous and new computational results.

Main Results:

• Identified amorphous and ordered structures in the Ag(13)-Ag(48) size range.
• Observed a shift from icosahedral motifs (Ag(49)-Ag(61)) to decahedral motifs (Ag(62)-Ag(160)).
• Found face-centered cubic (fcc) motifs in specific silver cluster sizes, unlike Lennard-Jones clusters.

Conclusions:

• The study elucidates the structural landscape of larger silver clusters, revealing key motif transitions.
• The findings highlight the competition between different decahedral motifs for stability.
• The presence of fcc motifs in specific sizes contributes to a nuanced understanding of silver cluster formation.