Boron-nitrogen analogues of the fullerenes: electronic and structural properties

Seifert, Gotthard; Fowler, Patrick W.; Mitchell, D.; Porezag, D.; Frauenheim, Th.

doi:10.1016/s0009-2614(97)00214-5

Cited by 294 publications

(207 citation statements)

References 25 publications

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“…Recently, Ste Â phan et al (1997) reported the formation of BN analogues to small single-layer and nested fullerene cages following intense electron irradiation of h-BN in the electron microscope. The polygonization observed for some of the larger onion-like particles was compatible with theoretical models proposed by Jensen & Toftlund (1993) and Seifert et al (1997), again pointing to squarering defects instead of pentagons (Ste Â phan et al, 1997). However, direct evidence for (or against) the existence of squares in the BN hexagonal lattice is still lacking.…”

Section: Introductionsupporting

confidence: 85%

Boron nitride cones: structure determination by transmission electron microscopy

et al. 1999

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A form of turbostratic boron nitride containing a large percentage of micrometre-size conically shaped particles was investigated by transmission electron microscopy. Electron diffraction patterns revealed the presence of correlations between adjacent boron nitride layers. The diffraction patterns were also used to determine the cone apex angle of many cone-like objects. The apex angles exhibited a broad distribution from 84 to 130 with an ill de®ned peak in the 92±95 region. These results could be accounted for by a structure model in which conical boron nitride layers are helically wound about a disclination axis, according to overlap angles that correspond to high densities of coincidental lattice sites between successive layers. The clustering of the apex angles near 93 was attributed to the formation of a square ring during the nucleation stage. This appears to be speci®c to the boron nitride system.

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Section: Introductionsupporting

confidence: 85%

Boron nitride cones: structure determination by transmission electron microscopy

et al. 1999

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“…The "magic" octahedronlike structures of B 12 N 12 , B 16 N 16 , B 28 N 28 , and B 36 N 36 are found to be especially stable. [10][11][12][13] They consist purely of four-and sixmembered rings. In contrast, for B 24 N 24 , the isomers with the lower S 8 and S 4 symmetries are computationally found more stable than the most symmetric isomer with the O symmetry.…”

Section: Structuresmentioning

confidence: 99%

Photoabsorption spectra of boron nitride fullerenelike structures

Koponen

Tunturivuori

Puska

et al. 2007

The Journal of Chemical Physics

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Optical absorption spectra have been calculated for a series of boron nitride fullerenelike cage structures B n N n of sizes n = 12-36. The method used is a real-time, real-space implementation of the time-dependent density-functional theory, involving the full time propagation of the time-dependent Kohn-Sham equations. The spectra are found to be a possible tool for distinguishing between different boron nitride fullerene species and isomers. The trends and differences in the spectra are found to be related to the general geometry of the molecules. Comparison between local-density and generalized-gradient approximations for electron exchange-correlation functionals shows that both of them produce essentially the same spectral characteristics.

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“…The observed spontaneous formation of a Ga 16 P 12 cage with pentagons is surprising since, in the case of BN [3][4][5][6], (deformed) squares are found to be energetically imuch more favorable. For B 12 N 1 2 [4], there is an energy difference of 9 eV between the cage with pentagons and the one with squares in favor of the latter which contains only heteropolar bonds and is favored for a material composed by atoms with very different electronegativity as B and N. Therefore, most studies have considered cages B,,N,, formed by hexagons closed by square rings [3,4,6,7].…”

Section: Resultsmentioning

confidence: 98%

“…For B 12 N 1 2 [4], there is an energy difference of 9 eV between the cage with pentagons and the one with squares in favor of the latter which contains only heteropolar bonds and is favored for a material composed by atoms with very different electronegativity as B and N. Therefore, most studies have considered cages B,,N,, formed by hexagons closed by square rings [3,4,6,7].…”

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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Boron-nitrogen analogues of the fullerenes: electronic and structural properties

Cited by 294 publications

References 25 publications

Boron nitride cones: structure determination by transmission electron microscopy

Boron nitride cones: structure determination by transmission electron microscopy

Photoabsorption spectra of boron nitride fullerenelike structures

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

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