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Published on: February 5, 2016
First-principles study of intermediate size silver clusters: Shape evolution and its impact on cluster properties.
M Yang1, K A Jackson, J Jellinek
1Physics Department, Central Michigan University, Mt. Pleasant, Michigan 48859, USA.
The Journal of Chemical Physics
|October 18, 2006
Summary
This study investigates silver clusters (Ag(N)) using density functional theory. Results show a size-driven shape evolution from layered to compact structures, impacting cluster properties and aligning with experimental data.
Area of Science:
- Computational chemistry
- Materials science
- Atomic and molecular physics
Background:
- Understanding the structural and electronic properties of metal clusters is crucial for their applications.
- Previous studies explored sodium (Na(N)) and copper (Cu(N)) clusters, providing a basis for comparison.
Purpose of the Study:
- To investigate the low-energy isomers of silver clusters (Ag(N)) for N = 9-20.
- To analyze the size-driven shape evolution and its effect on cluster properties.
- To compare findings with experimental data and previous cluster studies.
Main Methods:
- Gradient-corrected density functional theory (DFT) was employed.
- Candidate structures were sourced from an extensive database of copper (Cu(N)) cluster conformations.
- Calculations focused on determining low-energy isomers and their properties.
Main Results:
- Layered configurations were found to be the most stable for Ag(N) clusters with N < 16.
- Compact, quasispherical shapes became dominant for N > 16.
- This size-driven shape transition significantly influenced cohesive energies, ionization potentials, and polarizabilities.
- Computed properties for stable Ag(N) isomers showed good agreement with experimental results.
Conclusions:
- The study reveals a clear size-dependent structural transition in Ag(N) clusters.
- This evolution mirrors that observed in Na(N) and Cu(N) clusters.
- The findings contribute to a deeper understanding of metal cluster behavior and validate DFT methods for such systems.
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