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...
| Main Authors: | , |
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| Format: | Article |
| Language: | Russian |
| Published: |
Tver State University
2019-12-01
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| Series: | Физико-химические аспекты изучения кластеров, наноструктур и наноматериалов |
| Subjects: | |
| Online Access: | https://physchemaspects.ru/2019/doi-10-26456-pcascnn-2019-11-511/?lang=en |