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13:56
Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations
Published on: October 12, 2019
Stuffing improves the stability of fullerenelike boron clusters
Dasari L V K Prasad1, Eluvathingal D Jemmis
1School of Chemistry, University of Hyderabad, Hyderabad 560 046, India.
Physical Review Letters
|June 4, 2008
Summary
New boron clusters (B98-B102) based on icosahedral boron structures (B12) are more stable than fullerenelike boron clusters. These findings suggest potential for novel giant boron cluster synthesis.
Area of Science:
- Computational materials science
- Solid-state chemistry
- Nanotechnology
Background:
- Boron clusters are known for their unique structures and potential applications.
- Fullerenelike boron clusters have been studied, but their stability can be limited.
- Icosahedral boron structures (B12) offer a promising building block for novel materials.
Purpose of the Study:
- To investigate the stability and structure of novel boron clusters based on icosahedral B12 units.
- To explore the possibility of creating larger, stable boron clusters.
- To compare the stability of these new structures with existing fullerenelike boron clusters.
Main Methods:
- First-principles electronic structure calculations were employed.
- The study focused on boron clusters B98, B99, B100, B101, and B102.
- Structural models were based on icosahedral B12 units connected to pentagonal pyramids (B6).
Main Results:
- Boron clusters B98-B102, built upon icosahedral B12 stuffed fullerenes, demonstrate superior stability compared to fullerenelike boron clusters.
- A stable B84 cluster (B(12)@B(12)@B(60)) with C60 symmetry was identified.
- A series of larger boron clusters (B(n), n=84-116) were generated around this core structure.
Conclusions:
- Icosahedral B12-based boron clusters represent a more stable structural motif than previously studied fullerenelike forms.
- The identified B84 cluster and the generated B(n) clusters offer a pathway towards the synthesis of giant boron clusters.
- These findings open new avenues for designing and potentially fabricating novel boron nanomaterials.
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