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Construction and Systematical Symmetric Studies of a Series of Supramolecular Clusters with Binary or Ternary Ammonium Triphenylacetates
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Global minimum Pt(13)M(20) (M = Ag, Au, Cu, Pd) dodecahedral core-shell clusters.
Dora J Borbón-González1, Alessandro Fortunelli, Giovanni Barcaro
1Departamento de Matemáticas, Universidad de Sonora , Blvd. Luis Encinas & Rosales, 83000 Hermosillo, Sonora, México.
The Journal of Physical Chemistry. A
|December 6, 2013
Summary
Researchers discovered dodecahedral core-shell structures as the most stable configurations for platinum-metal (Pt13M20) clusters, impacting nanoparticle design. These findings reveal key interactions influencing nanoparticle stability and geometry.
Area of Science:
- Computational chemistry and materials science.
- Nanoparticle structure and stability.
- Alloy cluster modeling.
Background:
- Understanding the atomic structure of bimetallic nanoparticles is crucial for catalysis and materials applications.
- Platinum-based clusters are of significant interest due to their unique electronic and catalytic properties.
- Predicting the global minimum energy structures of alloy clusters remains a computational challenge.
Purpose of the Study:
- To identify the most stable (global minima) structures for Pt13M20 (M = Ag, Au, Cu, Pd) bimetallic clusters.
- To investigate the geometric and electronic properties of core-shell structures in these alloy clusters.
- To analyze the role of core-shell interactions in determining cluster stability and morphology.
Main Methods:
- Employing the basin hopping method for global structure searching.
- Utilizing the many-body Gupta potential for modeling interatomic interactions.
- Performing density functional theory (DFT) calculations for local relaxation and energy verification.
Main Results:
- Dodecahedral core-shell structures, featuring an icosahedral Pt13 core and a dodecahedral M20 shell, were identified as putative global minima for Pt13Ag20 and Pt13Pd20.
- Decahedral structures were found to be the minimum energy configurations for Pt13Au20 and Pt13Cu20 clusters.
- Analysis revealed that core-shell interactions, including volume changes and M-Pt/M-M bond strengths, influence the observed geometries.
Conclusions:
- The study successfully predicts global minima structures for Pt13M20 clusters, revealing a preference for dodecahedral core-shell configurations in some systems.
- DFT validation confirms the stability of dodecahedral structures for Pt13Ag20 and Pt13Pd20, highlighting the predictive power of the Gupta potential.
- The findings provide valuable insights into the structure-property relationships of bimetallic nanoparticles, guiding future catalyst design.
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