• Editors' Suggestion

B80 Fullerene: An Ab Initio Prediction of Geometry, Stability, and Electronic Structure

Nevill Gonzalez Szwacki, Arta Sadrzadeh, and Boris I. Yakobson
Phys. Rev. Lett. 98, 166804 – Published 20 April 2007; Erratum Phys. Rev. Lett. 100, 159901 (2008)

Abstract

The geometry, electronic, and structural properties of an unusually stable boron cage made of 80 boron atoms are studied, using ab initio calculations. The shape of this cluster is very similar to that of the well-known C60 fullerene, but in the B80 case, there is an additional atom in the center of each hexagon. The resulting cage preserves the Ih symmetry, has a relatively large highest occupied and lowest unoccupied energy gap (1eV) and, most importantly, is energetically more stable than boron double rings, which were detected in experiments and considered as building blocks of boron nanotubes. To our knowledge, this is the most stable boron cage studied so far.

  • Figure
  • Figure
  • Figure
  • Received 23 December 2006

DOI:https://doi.org/10.1103/PhysRevLett.98.166804

©2007 American Physical Society

Erratum

Erratum: B80 Fullerene: An Ab Initio Prediction of Geometry, Stability, and Electronic Structure [Phys. Rev. Lett. 98, 166804 (2007)]

Nevill Gonzalez Szwacki, Arta Sadrzadeh, and Boris I. Yakobson
Phys. Rev. Lett. 100, 159901 (2008)

Authors & Affiliations

Nevill Gonzalez Szwacki1,2, Arta Sadrzadeh1, and Boris I. Yakobson1,*

  • 1Department of Mechanical Engineering & Materials Science and Department of Chemistry, Rice University, Houston, Texas 77251, USA
  • 2Institute of Physics PAS, 02-668 Warsaw, Poland

  • *Corresponding author. Electronic address: biy@rice.edu

Article Text (Subscription Required)

Click to Expand

References (Subscription Required)

Click to Expand
Issue

Vol. 98, Iss. 16 — 20 April 2007

Reuse & Permissions
Access Options
Author publication services for translation and copyediting assistance advertisement

Authorization Required


×
×

Images

×

Sign up to receive regular email alerts from Physical Review Letters

Log In

Cancel
×

Search


Article Lookup

Paste a citation or DOI

Enter a citation
×