Volume 85, Number 6, March 2009
|Number of page(s)
|Interdisciplinary Physics and Related Areas of Science and Technology
|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
Current usage metrics show cumulative count of Article Views (full-text article views including HTML views, PDF and ePub downloads, according to the available data) and Abstracts Views on Vision4Press platform.
Data correspond to usage on the plateform after 2015. The current usage metrics is available 48-96 hours after online publication and is updated daily on week days.
Initial download of the metrics may take a while.