Boron fullerenes: From B 80 to hole doped boron sheets
2009; American Physical Society; Volume: 79; Issue: 16 Linguagem: Inglês
10.1103/physrevb.79.161403
ISSN1550-235X
AutoresRajendra R. Zope, Tunna Baruah, Kah Chun Lau, Amy Liu, Mark R. Pederson, Brett I. Dunlap,
Tópico(s)Diamond and Carbon-based Materials Research
ResumoWe demonstrate the existence of a family of stable boron fullerenes containing $80{n}^{2}$ atoms that is related to the family of $60{n}^{2}$ carbon icosahedral fullerene series and is compatible with the recently proposed stable boron sheets composed of triangular and hexagonal motifs. All electron density-functional calculations on the ${\text{B}}_{320}$, ${\text{B}}_{720}$, ${\text{B}}_{1280}$, and ${\text{B}}_{2000}$ confirm their stability and show that the quantum size effects open up electronic band gaps in the boron fullerenes at ${\text{B}}_{1280}$. Boron fullerenes below ${\text{B}}_{2000}$ have valence electronic structure identical to their corresponding carbon cousins from $60{n}^{2}$ family.
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