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A Simple Method for the Size Controlled Synthesis of Stable Oligomeric Clusters of Gold Nanoparticles under Ambient Conditions
Published on: February 5, 2016
How cationic gold clusters respond to a single sulfur atom.
Hagos Woldeghebriel1, Anjali Kshirsagar
1Department of Physics, University of Pune, Pune 411 007, India and Department of Physics, Mekelle University, Tigray, Ethiopia.
The Journal of Chemical Physics
|December 18, 2007
Summary
Sulfur atoms interact with cationic gold clusters, forming stable structures. Dissociation patterns reveal insights into cluster stability, with an empirical relation found for conduction molecular orbitals.
Area of Science:
- Computational chemistry
- Materials science
- Surface science
Background:
- Cationic gold clusters (Au(n)(+)) are of interest due to their unique catalytic and electronic properties.
- Understanding the interaction of non-metal atoms with these clusters is crucial for designing novel materials.
Purpose of the Study:
- To investigate the interaction of a single sulfur atom with cationic gold clusters (Au(n)(+), n=1-8).
- To determine the structural, stability, and dissociation properties of the resulting Au(n)S(+) clusters.
- To explore potential empirical relationships governing these systems.
Main Methods:
- Density Functional Theory (DFT) calculations were employed.
- Analysis included binding energies, second-order energy differences, fragmentation energies, and atom attachment energies.
- Lowest energy structures and dissociation pathways were systematically investigated.
Main Results:
- Three-dimensional structures were observed for Au(n)(+) clusters from n=3 onwards.
- Sulfur atoms typically displaced peripheral gold atoms in Au(n)S(+) structures.
- Dissociation trends generally followed even/odd cluster size, with Au(3)S(+) showing unique behavior, indicating Au(2)S(+) stability.
- An empirical relation was identified between the conduction molecular orbital and cluster size.
Conclusions:
- Sulfur atom incorporation significantly influences the structure and stability of cationic gold clusters.
- The study provides a detailed understanding of Au(n)S(+) cluster behavior, relevant for catalysis and materials design.
- The observed dissociation patterns and empirical relation offer predictive capabilities for similar systems.
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