Face-centered-cubic B80 metal: Density functional theory calculations

Qing-Bo Yan, Qing-Rong Zheng, and Gang Su
Phys. Rev. B 77, 224106 – Published 11 June 2008

Abstract

By means of ab initio calculations within the density functional theory, we have found that B80 fullerenes can condense to form stable face-centered-cubic (fcc) solids. It is shown that when forming a crystal, B80 cages are geometrically distorted, the Ih symmetry is lowered to Th, and four boron-boron chemical bonds are formed between every two nearest neighbor B80 cages. The cohesive energy of B80 fcc solid is 0.23 eV/atom with respect to the isolated B80 fullerene. The calculated electronic structure reveals that the fcc B80 solid is a metal. The predicted solid phase would constitute a form of pure boron and might have diverse implications. In addition, a simple electron counting rule is proposed, which could explain the stability of B80 fullerene and the recently predicted stable boron sheet.

  • Figure
  • Figure
  • Figure
  • Figure
  • Received 5 March 2008

DOI:https://doi.org/10.1103/PhysRevB.77.224106

©2008 American Physical Society

Authors & Affiliations

Qing-Bo Yan, Qing-Rong Zheng, and Gang Su*

  • College of Physical Sciences, Graduate University of Chinese Academy of Sciences, P.O. Box 4588, Beijing 100049, People’s Republic of China

  • *Author to whom correspondence should be addressed. gsu@gucas.ac.cn

Article Text (Subscription Required)

Click to Expand

References (Subscription Required)

Click to Expand
Issue

Vol. 77, Iss. 22 — 1 June 2008

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 B

Log In

Cancel
×

Search


Article Lookup

Paste a citation or DOI

Enter a citation
×