Theoretical infrared, Raman, and optical spectra of theB36N36cage

Abstract

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]

Photoabsorption spectra of boron nitride fullerenelike structures

“…Our spectrum of B 36 N 36 based on the TDDFT is much more complex and even qualitatively different from the one calculated on the DFT level in Ref. 16. A spectrum predicted correctly to the extent of the details is of vital importance for the identification of the cluster structures using the optical absorption spectroscopy.…”

“…The same kind of problem is observed in calculations for B 32 N 32 , the most stable struc-ture of which is a totally asymmetric isomer. 16,17 We propose that the determination of the ground-state isomer of B 24 N 24 might be found by comparison between the calculated and measured optical spectra rather than between the total energies of different isomers. The IR and Raman spectra calculated in Refs.…”

Quantum Mechanical Investigation of Bond Gaps of P-acceptor Ligand Alone and Affected Nanoring Field: EPR and NMR study

“…To determination electromagnetic interactions of the [Co(CN) 6 ] 3-complex inclusive Co (III) and six -acceptor ligands, the geometry of the [Co(CN) 6 ] 3-was optimized at DFT/B3LYP method with Def2-SV(P) basis set and LANL2DZ Effective Core Potential. Also, the geometry of the mix of B 24 N 24 nanoring and [Co(CN) 6 ] 3-complex was optimized at DFT/B3LYP method with EPR-II basis set.…”

“…In present work we have utilize single wall B 24 3-system. For further evaluation about electromagnetic interactions, stability structure of [Co(CN) 6 ] 3-complex affected various loops of nano ring have been computed. For further structural data, bond gaps and the hybrids on atom have been reported to estimate the structural ability of the [Co(CN) 6 ] 3-to make a stable B 24 N 24 -[Co(CN) 6 ] 3-system.…”

“…B n N n have been provided by reaction of BCl 3 with NH 3 in a laser beam 1,2 . The experimental data of synthesis and various spectrometers are requirement to guess structural stabilities and consider physical chemistry properties of such molecules of B 24 C 12 N 24 molecule 3 and the B 12 N 12 , B 16 N 16 and B 28 N 28 molecules [4][5][6] . In present work we have utilize single wall B 24 3-system.…”