Square/hexagon route towards the boron-nitrogen clusters

Sun, Meiling; Slanina, Zdenêk; Lee, Shyi‐Long

doi:10.1016/0009-2614(94)01441-w

Cited by 126 publications

(88 citation statements)

References 26 publications

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“…Fig. 1) has S 4 symmetry [5]. In a recent study [6] that examined seven candidate structures for the B 24 N 24 geometry, the S 4 cage was found to be energetically favorable over the Øcage in agreement with our work.…”

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confidence: 87%

Electronic structure, vibrational stability, infra-red, and Raman spectra of B24N24 cages

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Pederson

et al. 2004

Chemical Physics Letters

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We examine the vibrational stability of three candidate structures for the B 24 N 24 cage and report their infra-red (IR) and Raman spectra. The candidate structures considered are a round cage with octahedral Øsymmetry, a cage with S 4 symmetry that satisfies the isolated square rule, and a cage of S 8 symmetry, which combines the caps of the (4,4) nanotube, and contains two extra squares and octagons. The calculations are performed within density functional theory, at the all electron level, with large basis sets, and within the generalized gradient approximation. The vertical ionization potential (VIP) and static dipole polarizability are also reported. The S 4 and S 8 cages are energetically nearly degenerate and are favored over the Øcage which has six extra octagons and squares. The IR and Raman spectra of the three clusters show notable differences providing thereby a way to identify and possibly synthesize the cages.

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confidence: 87%

Electronic structure, vibrational stability, infra-red, and Raman spectra of B24N24 cages

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Baruah

Pederson

et al. 2004

Chemical Physics Letters

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“…The vertical and adiabatic ionization potentials as well as static dipole polarizability are also reported. [3,4,5,6,7,8,9,10].On the experimental side, there are also a few reports of synthesis of hollow BN structures [10,11,12,13,14].In a series of experiments by Oku and coorkwers, boron nitride clusters of different sizes were reported [10,11,12].Perhaps the most interesting result of these works was the production of B 24 N 24 in abundance. We performed theoretical calculations [8,9] …”

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confidence: 99%

“…The vertical and adiabatic ionization potentials as well as static dipole polarizability are also reported. [3,4,5,6,7,8,9,10].…”

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Theoretical infrared, Raman, and optical spectra of theB36N36cage

et al. 2005

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The B36N36 fullerene-like cage structure was proposed as candidate structure for the single-shell boron-nitride cages observed in electron-beam irradiation experiment. We have performed all electron density functional calculations, with large polarized Gaussian basis sets, on the B36N36 cage.We show that the cage is energetically and vibrationally stable. The infra-red, Raman and optical spectra are calculated. The predicted spectra, in combination with experimentally measured spectra, will be useful in conclusive assignment of the proposed B36N36 cage. The vertical and adiabatic ionization potentials as well as static dipole polarizability are also reported. [3,4,5,6,7,8,9,10].On the experimental side, there are also a few reports of synthesis of hollow BN structures [10,11,12,13,14].In a series of experiments by Oku and coorkwers, boron nitride clusters of different sizes were reported [10,11,12].Perhaps the most interesting result of these works was the production of B 24 N 24 in abundance. We performed theoretical calculations [8,9]

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“…Most efforts to identify fullerenes based on other elements have focused on BN which is the most similar to carbon and exists in nature in the hexagonal(graphite-like) structure [1][2][3][4][5][6][7][8]. However, the observed (nested-)cages and wires [1,2] do not present the characteristic pentagonal rings of carbon fullerenes.…”

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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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Square/hexagon route towards the boron-nitrogen clusters

Cited by 126 publications

References 26 publications

Electronic structure, vibrational stability, infra-red, and Raman spectra of B24N24 cages

Electronic structure, vibrational stability, infra-red, and Raman spectra of B24N24 cages

Theoretical infrared, Raman, and optical spectra of theB36N36cage

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

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