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

• Authors: N. Gonzalez Szwacki , T. Tarkowski , J. Majewski
• Languages of publication: EN

Abstracts

EN

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.

Keywords

EN

61.46.-w; 68.65.-k; 73.22.-f

Discipline

• 73.22.-f: Electronic structure of nanoscale materials and related systems
• 68.65.-k: Low-dimensional, mesoscopic, nanoscale and other related systems: structure and nonelectronic properties(for structure of nanoscale materials, see 61.46.-w; for magnetic properties of interfaces, see 75.70.Cn; for superconducting properties, see 74.78.-w; for optical properties, see 78.67.-n; for transport properties, see 73.63.-b; for thermal properties of nanocrystals and nanotubes, see 65.80.-g; for mechanical properties of nanoscale systems, see 62.25.-g)
• 61.46.-w: Structure of nanoscale materials(for thermal properties of nanocrystals and nanotubes, see 65.80.-g; for mechanical properties of nanoscale systems, see 62.25.-g; for electronic transport in nanoscale materials, see 73.63.-b; see also 62.23.-c Structural classes of nanoscale systems; 64.70.Nd Structural transitions in nanoscale materials; for magnetic properties of nanostructures, see 75.75.-c)

• Publisher: Institute of Physics, Polish Academy of Sciences
• Journal: Acta Physica Polonica A
• Year: 2016
• Volume: 129
• Issue: 1a
• Pages: A-148-A-149

Dates

published

2016-01

Contributors

author

N. Gonzalez Szwacki

• Institute of Theoretical Physics, Faculty of Physics, University of Warsaw, L. Pasteura 5, 02-093 Warsaw, Poland

author

T. Tarkowski

• Institute of Theoretical Physics, Faculty of Physics, University of Warsaw, L. Pasteura 5, 02-093 Warsaw, Poland

author

J. Majewski

• Institute of Theoretical Physics, Faculty of Physics, University of Warsaw, L. Pasteura 5, 02-093 Warsaw, Poland

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Identifiers

DOI

10.12693/APhysPolA.129.A-148