Formation and structure of B24N24 clusters

Oku, Takeo; Nishiwaki, Atsushi; Narita, Ichihito; Gonda, Makoto

doi:10.1016/j.cplett.2003.08.096

Cited by 174 publications

(134 citation statements)

References 22 publications

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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: 83%

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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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confidence: 83%

“…On the experimental side, there are also a few reports of synthesis of hollow BN structures [10,11,12,13,14].…”

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confidence: 99%

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Theoretical infrared, Raman, and optical spectra of theB36N36cage

et al. 2005

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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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“…Recently, boron nitride (BN) cages were synthesized and detected by laser desorption time of flight mass spectroscopy [1]. The B 24 N 24 cluster was observed in abundance and its structure was proposed to be a round cage structure with octahedral (Ø) symmetry (Cf.…”

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

Zope

Baruah

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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Formation and structure of B24N24 clusters

Cited by 174 publications

References 22 publications

Theoretical infrared, Raman, and optical spectra of theB36N36cage

Theoretical infrared, Raman, and optical spectra of theB36N36cage

Photoabsorption spectra of boron nitride fullerenelike structures

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

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