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2016 | 129 | 1a | A-148-A-149
Article title

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

Content
Title variants
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
Year
Volume
129
Issue
1a
Pages
A-148-A-149
Physical description
Dates
published
2016-01
References
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Document Type
Publication order reference
YADDA identifier
bwmeta1.element.bwnjournal-article-appv129n1a38kz
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