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Structure and stability of Al13H clusters.
Young-Kyu Han1, Jaehoon Jung, Kyoung Hoon Kim
1Computational Chemistry Laboratory, Corporate R&D, LG Chem, Ltd. Research Park, Daejeon 305-380, Korea. ykhan@lgchem.com
The Journal of Chemical Physics
|April 20, 2005
Summary
Calculations reveal that aluminum hydride (Al13H) clusters exhibit low-symmetry structures comparable in stability to high-symmetry forms. These stable Al13H clusters are highly dynamic, showing multiple low-energy configurations.
Area of Science:
- Computational Chemistry
- Materials Science
- Quantum Chemistry
Background:
- Aluminum clusters are of interest due to their unique electronic and structural properties.
- Understanding the behavior of aluminum hydride clusters is crucial for developing new materials.
Purpose of the Study:
- To investigate the structures and stabilities of aluminum hydride (Al13H) clusters.
- To compare the stability of low-symmetry isomers with high-symmetry ones.
Main Methods:
- Density functional theory (DFT) calculations.
- Coupled-cluster (CC) level of theory.
- Analysis of cluster geometries and energy landscapes.
Main Results:
- Low-symmetry (Cs on-top) isomers of Al13H were found to be energetically comparable to high-symmetry (C2nu bridge, C3nu hollow) isomers.
- The Al13 moiety in Cs isomers shows significant distortion from an icosahedral shape, resembling Al13 cationic structures.
- Despite overall high stability, Al13H clusters exhibit high fluxionality, indicated by multiple closely-lying structural isomers.
Conclusions:
- The structural landscape of Al13H is more complex than previously thought, with low-symmetry isomers playing a significant role.
- Al13H clusters are dynamically unstable, readily interconverting between various low-energy structures.
- These findings have implications for understanding the reactivity and properties of aluminum-based nanomaterials.