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Density functional studies of the fluorine-terminated boron nitride nanotubes through computations of quadrupole coupling constants

โœ Scribed by Masoud Giahi; Mahmoud Mirzaei; Masoumeh Meskinfam; Mohammad Yousefi


Book ID
119221069
Publisher
Elsevier
Year
2011
Tongue
English
Weight
381 KB
Volume
977
Category
Article
ISSN
2210-271X

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We have performed density functional theory (DFT) calculations to investigate the properties of the electronic structure of the oxygen (O) terminated zigzag boron nitride nanotubes (BNNTs). To this end, the atoms of the tips of the representative (6, 0) BNNT are doped by the O atoms. Electric field