AB INITIO CALCULATIONS OF THE STRUCTURE AND ELECTRONIC PROPERTIES OF BN LAYERED COMPOUNDS FROM sp- AND sp2– HYBRITIZED ATOMS

BN layers with a structure similar to that of graphyne were theoretically investigated by the density functional theory method in the generalized gradient approximation. The model structure of polymorphic varieties of BN layers was constructed on the basis of hexagonal boron nitride layers by replac...

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Bibliografiske detaljer
Main Authors: D.S. Ryashentsev, E.A. Belenkov
Format: Artigo
Sprog:Russo
Udgivet: Tver State University 2019-12-01
Serier:Физико-химические аспекты изучения кластеров, наноструктур и наноматериалов
Fag:
boron nitride
ab initio calculations
crystal structure
electronic properties
polymorphism
Online adgang:https://physchemaspects.ru/2019/doi-10-26456-pcascnn-2019-11-511/?lang=en
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