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Open Access Nano Express

B12H n and B12F n : planar vs icosahedral structures

Nevill Gonzalez Szwacki1 and C J Tymczak2*

Author Affiliations

1 Institute of Theoretical Physics, Faculty of Physics, University of Warsaw, ul. Hoża 69, Warsaw, 00-681, Poland

2 Department of Physics, Texas Southern University, Houston, TX, 77004, USA

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Nanoscale Research Letters 2012, 7:236  doi:10.1186/1556-276X-7-236

Published: 30 April 2012

Abstract

Using density functional theory and quantum Monte Carlo calculations, we show that B12Hn and B12Fn (n = 0 to 4) quasi-planar structures are energetically more favorable than the corresponding icosahedral clusters. Moreover, we show that the fully planar B12F6 cluster is more stable than the three-dimensional counterpart. These results open up the possibility of designing larger boron-based nanostructures starting from quasi-planar or fully planar building blocks.