First-principles studies of zigzag pristine boron nitride nanotubes doped with one iron atom

Alencar, Ananias B; Azevedo, S.; Machado, M.

doi:10.1007/s00339-010-5963-y

Cited by 8 publications

(2 citation statements)

References 20 publications

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“…Employing density functional theory (DFT) calculations, the interaction of a single atom with BNNTs has been successfully investigated in a wide variety of cases. − These studies have been motivated by potential use of metal-doped BNNTs and BN nanosheets in applications such as catalysis, nanoelectronics and spintronics, − gas sensing, and hydrogen storage …”

Section: Introductionmentioning

confidence: 99%

Interaction of Al, Ti, and Cu Atoms with Boron Nitride Nanotubes: A Computational Investigation

Rohmann

Sun

Searles³

2016

J. Phys. Chem. C

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Quantum chemical calculations have been carried out to study the interactions of boron nitride nanotubes (BNNTs) with Al, Ti, and Cu atoms. The interaction of these metals with pristine BNNTs, BNNTs with B or N vacancy defects, and BNNTs with C substitution have been investigated. Our results indicate that Ti exhibits the strongest binding to the BNNTs investigated, with the exception of the BNNTs where a N is substituted by a C atom. In this instance, Al is found to bind equally strong. The adsorption of the metals onto B and N vacancies in BNNTs and C sites on BNNTs is significantly stronger than that onto pristine BNNTs, with the binding energies for a BNNT with a B vacancy being even stronger than that of carbon nanotubes with a vacancy. We find that in most cases the binding energy is little affected by changes in the nanotube radius and chirality.

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Section: Introductionmentioning

confidence: 99%

Interaction of Al, Ti, and Cu Atoms with Boron Nitride Nanotubes: A Computational Investigation

Rohmann

Sun

Searles³

2016

J. Phys. Chem. C

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“…Computational studies can provide important information on the interaction between BNNT and Al not only in terms of the mechanism and type of chemical bond formation, but also on the effect of the nanotube diameter, chirality, presence of defectsknowledge that is difficult or at present impossible to obtain experimentally. Employing DFT calculations, the interaction of a single metal atom with BNNTs has been successfully investigated in a wide variety of cases. ,− These studies have been motivated by potential use of metal-doped BNNTs and BN nanosheets in applications such as nanoelectronics and spintronics, − catalysis, gas sensing, , and hydrogen storage. , …”

Section: Introductionmentioning

confidence: 99%

Interaction of Boron Nitride Nanotubes with Aluminum: A Computational Study

et al. 2018

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The interaction of boron nitride nanotubes (BNNTs) with Al has been investigated by means of quantum chemical calculations. Two model structures were used: a BNNT adsorbing a four atom Al 4 cluster and a BNNT adsorbed on Al surfaces of different crystallographic orientations. The BNNTs were modeled as (i) pristine and as (ii) having a boron (B-) or a nitrogen (N-) vacancy defect. The results indicated that the trends in binding energy for Al 4 clusters were similar to those of the adsorption on Al surfaces, while the Al surface orientation has a limited effect. In all cases, the calculations reveal that Al binding to a BNNT was strongly enhanced at a defect site on the BNNT surface. This higher binding was accompanied by a significant distortion of the Al cluster or the Al lattice near the respective vacancy. In case of a B-vacancy, insertion of an Al atom into the defect of the BNNT lattice, was observed. The calculations suggest that in the BNNT/Al metal matrix composites, a defect-free BNNT experiences a weak binding interaction with the Al matrix and the commonly observed formation of AlN and AlB 2 was due to N-or B-vacancy defects within the BNNTs.

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Theoretical study on the encapsulation of Pd3-based transition metal clusters inside boron nitride nanotubes

2012

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Chemical functionalization of the boron nitride nanotube (BNNT) allows a wider flexibility in engineering its electronic and magnetic properties as well as chemical reactivity, thus making it have potential applications in many fields. In the present work, the encapsulation of 13 different Pd(3)M (M = Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn, Pd, Pt, and Au) clusters inside the (10, 0) BNNT has been studied by performing comprehensive density functional theory (DFT) calculations. Particular attention is paid to searching for the stable configurations, calculating the corresponding binding energies, and evaluating the effects of the encapsulation of Pd(3)M cluster on the electronic and magnetic properties of BNNT. The results indicate that all the studied Pd(3)M clusters can be stably encapsulated inside the (10, 0) BNNT, with binding energies ranging from -0.96 (for Pd(3)Sc) to -5.31 eV (for Pd(3)V). Moreover, due to a certain amount of charge transfer from Pd(3)M clusters to BNNT, certain impurity states are induced within the band gap of pristine BNNT, leading to the reduction of the band gap in various ways. Most Pd(3)M@BNNT nanocomposites exhibit nonzero magnetic moments, which mainly originate from the contribution of the Pd(3)M clusters. In particular, the adsorption of O(2) molecule on BNNT is greatly enhanced due to Pd(3)M encapsulation. The elongation of O-O bonds of the adsorbed O(2) molecules indicates that Pd(3)M@BNNT could be used to fabricate the oxidative catalysis.

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First-principles studies of zigzag pristine boron nitride nanotubes doped with one iron atom

Cited by 8 publications

References 20 publications

Interaction of Al, Ti, and Cu Atoms with Boron Nitride Nanotubes: A Computational Investigation

Interaction of Al, Ti, and Cu Atoms with Boron Nitride Nanotubes: A Computational Investigation

Interaction of Boron Nitride Nanotubes with Aluminum: A Computational Study

Theoretical study on the encapsulation of Pd3-based transition metal clusters inside boron nitride nanotubes

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