Structure and Energetics of Fragments of the Planar α and β Boron Sheets

N. Gonzalez Szwacki, T. Tarkowski, J.A. Majewski Institute of Theoretical Physics, Faculty of Physics, University of Warsaw, L. Pasteura 5, 02-093 Warsaw, Poland

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Large scale first principles calculations based on density functional theory and using hybrid exchange-correlation functionals have been performed in order to study the structural properties and the relative stability of fragments of the planar α and β boron sheets. Based on the considered structures, we show that, in contrast to the fragments of the α -sheet, all the fragments of the β -sheet, having more than ≈30 atoms, are fully planar regardless of their shape. We conclude that the β -sheet is the only planar boron sheet reported so far that retains planarity even if it is reduced to relatively small fragments.

DOI: 10.12693/APhysPolA.129.A-148 PACS numbers: 61.46.-w, 68.65.-k, 73.22.-f