| Issue |
EPL
Volume 85, Number 6, March 2009
|
|
|---|---|---|
| Article Number | 68005 | |
| Number of page(s) | 5 | |
| Section | Interdisciplinary Physics and Related Areas of Science and Technology | |
| DOI | https://doi.org/10.1209/0295-5075/85/68005 | |
| Published online | 01 April 2009 | |
The 
-boron cages with four-member rings
Department of Physics, The University of Texas at El Paso - El Paso, TX 79958, USA
Received:
19
December
2008
Accepted:
20
February
2009
A new class of 
boron cages which are made closed by six squares is proposed
and a procedure to build such cages using an α-boron sheet is described.
Each member from this infinite set of boron cages has a structure that is
compatible with the most stable α-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.
PACS: 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
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