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Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
Published on: April 8, 2020
B80 and B101-103 clusters: remarkable stability of the core-shell structures established by validated density
Fengyu Li1, Peng Jin, De-en Jiang
1Department of Physics and Department of Chemistry, University of Puerto Rico, San Juan, Puerto Rico 00923, USA.
The Journal of Chemical Physics
|February 25, 2012
Summary
The core-shell structure is the most stable configuration for boron clusters B(80), B(101), and B(103). Density functional methods require careful evaluation for boron nanomaterial studies.
Area of Science:
- Computational materials science
- Nanotechnology
- Quantum chemistry
Background:
- Recent studies proposed different stable structures for the boron B(80) cluster, including volleyball-shaped and buckyball forms.
- The core-shell structure (stuffed fullerene) has emerged as a potential lowest-energy isomer for B(80).
Purpose of the Study:
- To rigorously evaluate density functional methods for predicting the energetics of boron clusters.
- To determine the most thermodynamically favorable structure for the B(80) boron cluster.
- To investigate the preferred structures of larger boron clusters, B(101) and B(103).
Main Methods:
- Global minimum energy structure searches were performed.
- Density functional theory (DFT) methods were critically assessed for their performance in boron cluster energetics.
- Energetic stability of different structural motifs, including core-shell and fullerene-like structures, was compared.
Main Results:
- The core-shell structure is confirmed as the most thermodynamically favorable configuration for B(80).
- Global minimum searches indicate that B(101) and B(103) clusters also favor core-shell structures.
- B(103) is capable of forming a complete core-shell configuration, suggesting a stable, stuffed fullerene structure.
Conclusions:
- The core-shell structural pattern is the most stable for B(80), B(101), and B(103) boron clusters.
- Theoretical investigations of boron nanomaterials using density functionals necessitate careful validation of the chosen methods.
- The findings highlight the importance of considering core-shell structures in the study of boron nanoclusters.
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