Electronic and Structural Properties of Oxygen-Doped BN Nanotubes

Silva, Ld.A.; Guerini, S.; Lemos, V.; Filho, J. Mendes

doi:10.1109/tnano.2006.880495

Cited by 61 publications

(36 citation statements)

References 35 publications

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“…The results of our supplementary computation on single O-substituted (10, 0) BNNT is in complete contradiction to the Silva et al study [30]. Silva et al state that if one of the boron atoms is replaced by an oxygen atom an O-doped derivative of (10, 0) BNNT is produced, which shows local deformation after geometry optimization.…”

Section: The Evaluation Of Possible Oxygen-doped Modelscontrasting

confidence: 99%

“…After full structural optimization for both of the single-walled (10, 0) BNNTs, the EFG tensors were computed via density functional theory using the hybrid exchange-functional B3LYP method and the 6-31G(d,p) standard basis set (Tables 2 and 3). The results of complementary calculations are in contradiction with the Silva et al study [30]. The most favorable derivative of the O-doped model turns out to be the boroxol-doped BNNT, which has three oxygen atoms instead of three nitrogen atoms in a hexagonal ring (Fig.…”

Section: Discussioncontrasting

confidence: 63%

“…Silva et al evaluated the electronic and structural properties of oxygen-doped (10,0) BN nanotubes using an ab initio calculation based on density functional theory [30]. Because of the presence of oxygen-containing boron compounds during the BNNT synthesis procedure [31,32] the formation of oxygen-doped derivatives of BN nanotubes are possible.…”

Section: Introductionmentioning

confidence: 99%

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A boroxol ring doped zigzag boron nitride nanotube: a computational DFT study of the quadrupole coupling constant

Boshra

Seif

2009

Can. J. Phys.

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Based upon density functional theory, we investigate the influence of oxygen dopant atoms that make a boroxol ring on the electrostatic properties of a zigzag (10, 0) boron nitride nanotube in which three of the nitrogen atoms are replaced by oxygen dopant atoms. The electric field gradient (EFG) tensors at the sites of 11 B and 14 N nuclei were calculated and converted to quadrupole coupling constants (CQ) in the two models of a perfect and a boroxol ring O-doped (10, 0) single-walled boron nitride nanotube (BNNT). Our calculations showed that the CQ values of the boron and nitrogen nuclei along the length of a perfect BNNT are divided into layers. Among the layers the mouth layers have the largest CQ magnitudes. In the doped model, in addition to the mouth layers, the CQ values of those nitrogen nuclei which directly bond to the boroxol ring are increased. However, the CQ values of the boron nuclei that make the boroxol ring and directly bond to the boroxol ring are decreased. PACS Nos: 31.15.Ew, 32.30.Dx, 61.46.Fg, 61.72.VvRésumé : Nous utilisons la théorie de la fonctionnelle de densité pour étudier l'influence des atomes dopants d'oxygène -formant un anneau boroxol -sur les propriétés électrostatiques d'un nanotube de nitrure de bore (BNNT) en zigzag (10, 0) dans lequel trois des atomes d'azote ont été remplacés par des atomes dopants d'oxygène. Nous calculons les tenseurs de gradient de champ électriques (EFG) sur les sites des noyaux de 11 B et de 14 N et les convertissons en constantes de couplage quadripolaire (C Q ) dans les deux modèles, parfait et dopé à l'oxygène en anneau boroxol, d'un BNNT à paroi simple (10, 0). Nos calculs montrent que les valeurs de C Q des noyaux de bore de d'azote le long du BNNT parfait sont divisés en couches. Parmi ces couches, celles de l'embouchure ont la plus grande valeur de C Q . Dans le modèle dopé, en plus des couches de l'embouchure, le C Q des noyaux d'azote directement liés à l'anneau boroxol diminuent en valeur.[Traduit par la Rédaction]

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Section: The Evaluation Of Possible Oxygen-doped Modelscontrasting

confidence: 99%

Section: Discussioncontrasting

confidence: 63%

Section: Introductionmentioning

confidence: 99%

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A boroxol ring doped zigzag boron nitride nanotube: a computational DFT study of the quadrupole coupling constant

Boshra

Seif

2009

Can. J. Phys.

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“…Utilizou-se a aproximação de supercélula, com 140átomos para um tubo metálico (5,5) e 160 para um tubo semicondutor (8,0).…”

Section: Introductionunclassified

“…[7] Recentemente, descobriu-se que compostos grafíticos como o BN [8] ( Nos nanotubos dopados com nitrogênio surgem níveis na região da energia de Fermi [14], como mostrado na Figura 8, provendo elétrons para a banda de condução. Portanto, esses nanotubos ou são metálicos ou possuem gap muito pequeno.…”

Section: Introductionunclassified

Propriedades vibracionais de defeitos de nitrogênio em nanotubos de carbono

Silva¹

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Dedico este trabalho a todos aqueles que direta ou indiretamente contribuíram para a sua realização. "Há muito espaço lá embaixo"Richard Feynman AgradecimentosAgradeçoà minha familia por todo o apoio, aos meus amigos, especialmentè aqueles da minha sala, que através de discussões engrandeceram meus conhecimentos. Obrigado também ao Prof. Dr. Antônio José Roque da Silva, meu orientador, por me ter confiado liberdade na condução da pesquisa e resolução dos problemas e pelo necessário acompanhamento.Também agradeço ao CNPq pelo financiamento do projeto. SumárioResumo I AbstractA previous work developed in our own group [12] on which nitrogen

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