Pentagonal rings and nitrogen excess in fullerene-based BN cages and nanotube caps

Fowler, Patrick W.; Rogers, Kevin M.; Seifert, Gotthard; Terrones, Mauricio; Terrones, Humberto

doi:10.1016/s0009-2614(98)01265-2

Cited by 104 publications

(72 citation statements)

References 29 publications

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“…46,47,[50][51][52][53][54][55][56][57][58][59][60][61][62] The structure of these new boronnitrogen-containing fullerenes and nanotubes have been studied and compared with that of carbon nanotubes. [63][64][65][66][67][68][69][70][71][72][73][74][75][76] In particular, it has been noted that BN-NTs have an almost constant band gap of 5.5 eV with respect to the geometric configuration of the tube whereas the band gap of carbon nanotubes show a strong geometry dependence. 67 The effects of doping C 60 -based C-NTs 77 and the fullerene C 60 78,79 with boron and nitrogen on the second hyperpolarizability, γ, have been reported.…”

Section: Introductionmentioning

confidence: 99%

Frequency-Dependent Polarizability of Boron Nitride Nanotubes: A Theoretical Study

et al. 2001

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In the present work, we have calculated the static and frequency-dependent polarizability tensors for a series of single-walled boron nitride nanotubes and compared them with corresponding results for carbon nanotubes. The calculations have been performed by employing a dipole-dipole interaction model based on classical electrostatics and an Unsöld dispersion formula. In comparison, we have carried out ab intio calculations at the SCF level of the static polarizability of the smaller nanotubes with the STO-3G basis set. For the frequencydependent polarizability of C 60 , we found excellent agreement among the most accurate SCF calculations in the literature, the interaction model, and experimental results. In particular, the frequency dependence is modeled accurately indicating that the interaction model is a useful tool for studying the frequency dependence of materials. For the nanotubes, we observe the same trends in the interaction model and in the SCF STO-3G results when the number of atoms is increased. However, the values obtained with the interaction model are about 100% larger than the corresponding SCF STO-3G results, due to the small size of the STO-3G basis set. We also find that the boron nitride nanotubes have smaller magnitudes of the polarizability tensor components than the corresponding components for the carbon nanotubes with the same geometry and number of atoms. Furthermore, we find that the geometry of the tube has a large influence on the anisotropy of the polarizability components, whereas the mean polarizability remains almost unaffected when the geometrical configuration is modified. Finally, we observe a relatively small frequency dependence of the polarizability tensor of BN nanotubes.

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Section: Introductionmentioning

confidence: 99%

Frequency-Dependent Polarizability of Boron Nitride Nanotubes: A Theoretical Study

et al. 2001

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“…The clusters with a majority of atoms of type V show the largest HOMO-LUMO gaps. In general, the gap grows with the cluster size, with a particularly high value for the cluster with 52 atoms as found also for the analogous BN cluster [8]. A comparison of the binding energies per atom between the GaP cages and the zineblend bulk phase of this material is possible only for the clusters with the same number of Ga and P atoms.…”

Section: Resultsmentioning

confidence: 58%

“…Very recently, Fowler et al [8] have pointed out that, among the cages with pentagons, those with one species in excess of 4 atoms (BN,,N+4) minimize the number of holnopolar bonds. The cage Ga 16 P 12 which spontaneously appear in our simulation falls into this class.…”

Section: Resultsmentioning

confidence: 99%

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Spontaneous Formation and Stability of GaP Cage Structures: A Theoretical Prediction of a New Fullerene

2001

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We report the spontaneous formation of a GaP fullerene cage in ab-initio Molecular Dynamics simulations starting from a bulk fragment. A systematic study of the geometric and electronic properties of neutral and ionized III-V (GaP, GaAs, AlAs, ALP) clusters suggests the stability of hetero-fullerenes formed by compounds with zincblend bulk structure. Our prediction is supported by several indicators: these clusters show closed electronic shells and relatively large energy gaps; the ratio between the cohesive energy per atom in the cluster and in the bulk is very close to the value found for carbon fullerenes of the same size; the clusters are thermally stable up to a temperature range of 1500-2000 K and they do not dissociate when ionized.

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“…

AbstractThe present paper presents electronic structure and optical properties of the Ga x As x clusters for x= 10,13,15,18, 20, 25 and 30 using density functional theory (DFT) method. The Ga-Ga bond length lies in range of 2.50-2.69 A 0 , the As-As bond length lies in range 2.58-2.62 A 0 and Ga-As bonds length is in range 2.46-2.52 A 0 .

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mentioning

confidence: 99%

Quantum mechanical study of GaxAsx fullerene type Micro-Clusters for X=10, 13, 15, 18, 20, 25 and 30 atoms

Kumar¹,

Trivedi²,

Kumar³

2017

Adv Mater Sci

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The present paper presents electronic structure and optical properties of the Ga x As x clusters for x= 10,13,15,18, 20, 25 and 30 using density functional theory (DFT) method. The Ga-Ga bond length lies in range of 2.50-2.69 A 0 , the As-As bond length lies in range 2.58-2.62 A 0 and Ga-As bonds length is in range 2.46-2.52 A 0 . The variation of polarizability, which reflects optical activity, with increase cluster size is presented and the study suggests that Ga25As25 cluster has more optical activity in comparison with other studied clusters.

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Pentagonal rings and nitrogen excess in fullerene-based BN cages and nanotube caps

Cited by 104 publications

References 29 publications

Frequency-Dependent Polarizability of Boron Nitride Nanotubes: A Theoretical Study

Frequency-Dependent Polarizability of Boron Nitride Nanotubes: A Theoretical Study

Spontaneous Formation and Stability of GaP Cage Structures: A Theoretical Prediction of a New Fullerene

Quantum mechanical study of GaxAsx fullerene type Micro-Clusters for X=10, 13, 15, 18, 20, 25 and 30 atoms

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