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Updated: Jul 5, 2026
10:37
Spatial Separation of Molecular Conformers and Clusters
Published on: January 9, 2014
A new magic titanium-doped gold cluster and orientation dependent cluster-cluster interaction
1College of Science, Nanjing University of Aeronautics and Astronautics, Jiangsu 210016, China. mxchen@nuaa.edu.cn
The Journal of Chemical Physics
|May 10, 2008
Summary
Titanium-doped gold clusters (Au(n)Ti) exhibit structural transitions from planar to 3D. Au(14)Ti is a highly stable magic cluster, influencing interactions in doped gold systems.
Area of Science:
- Computational Chemistry
- Materials Science
- Atomic and Molecular Physics
Background:
- Gold clusters are fundamental systems with unique electronic and structural properties.
- Transition metal doping significantly alters cluster characteristics.
- Understanding doping effects is crucial for designing novel materials.
Purpose of the Study:
- Investigate the structural stability of titanium-doped gold clusters (Au(n)Ti) for n=2-16.
- Identify the most stable structures and potential magic clusters.
- Examine the factors governing cluster-cluster interactions.
Main Methods:
- Relativistic all-electron density-functional calculations were employed.
- Structures, binding energies, and energy differences were analyzed.
- Cluster dimer interactions were simulated to study inter-cluster forces.
Main Results:
- Au(n)Ti clusters are planar for n=2-7, transitioning to 3D at n=8.
- Au(n)Ti clusters (n=12-16) form cage structures with central Ti atoms.
- Au(14)Ti demonstrates exceptional stability, exhibiting magic cluster properties (high IP, low EA, large energy gap).
- Cluster-cluster interactions are influenced by electronic shell effects and relative orientation.
Conclusions:
- The study elucidates the structural evolution and stability trends in Au(n)Ti clusters.
- Au(14)Ti is identified as a particularly stable and significant magic cluster.
- Both electronic and geometric factors dictate interactions between doped gold clusters.
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