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Icosahedral B12-containing core-shell structures of B80
1Department of Chemistry, University of Nebraska-Lincoln, Lincoln, Nebraska 68588, USA.
Chemical Communications (Cambridge, England)
|May 8, 2010
Summary
New boron cluster structures, specifically icosahedral B(12)-containing B(80) isomers, exhibit lower energies than previously predicted fullerenes. This suggests a potential shift from tubular to core-shell structures in boron clusters below B(80).
Area of Science:
- Computational chemistry
- Materials science
- Nanotechnology
Background:
- Boron clusters exhibit diverse structural motifs.
- Previous theoretical studies focused on B(80) fullerene structures.
Purpose of the Study:
- To explore low-lying icosahedral (I(h)) B(12)-containing structures of B(80).
- To identify more stable isomers of B(80) than the previously predicted fullerene.
Main Methods:
- Density Functional Theory (DFT) calculations.
- Global structure searching algorithms.
- Energy minimization and vibrational frequency analysis.
Main Results:
- Several core-shell isomers of B(80) were identified with lower energies than the B(80) fullerene.
- The most stable structures feature an icosahedral B(12) core.
Conclusions:
- Core-shell structures are energetically favorable for B(80) compared to fullerene structures.
- A transition from tubular to core-shell structures in boron clusters may occur at sizes smaller than B(80).
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