Volume 85, Number 6, March 2009
|Number of page(s)||5|
|Section||Interdisciplinary Physics and Related Areas of Science and Technology|
|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
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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