Volume 85, Number 6, March 2009
Article Number 68005
Number of page(s) 5
Section Interdisciplinary Physics and Related Areas of Science and Technology
Published online 01 April 2009
EPL, 85 (2009) 68005
DOI: 10.1209/0295-5075/85/68005

The $\chem{\alpha}$-boron cages with four-member rings

Rajendra R. Zope

Department of Physics, The University of Texas at El Paso - El Paso, TX 79958, USA

received 19 December 2008; accepted in final form 20 February 2009; published March 2009
published online 1 April 2009

A new class of 32n2 boron cages which are made closed by six squares is proposed and a procedure to build such cages using an $\alpha $-boron sheet is described. Each member from this infinite set of boron cages has a structure that is compatible with the most stable $\alpha $-boron sheet that maintains an optimal balance of the two-center and three-center bonds. Accurate density functional calculations with a large polarized Gaussian basis set show that B32, B96, B128, and B288 are energetically stable structures. The smallest B32 cage from this class has the HOMO-LUMO gap of 1.32 eV, the largest amongst the boron cages and boron fullerenes studied so far.

81.05.Tp - Fullerenes and related materials.
61.48.-c - Structure of fullerenes and related hollow molecular clusters.
61.46.Km - Structure of nanowires and nanorods (long, free or loosely attatched, quantum wires and quantum rods, but not gate-isolated embedded quantum wires).

© EPLA 2009