Genetic relationship between intrinsic Raman and infrared fundamental vibrations of the C60 and C70 fullerenes

Brockner, W.; Menzel, Frank

doi:10.1016/0022-2860(95)09171-8

Cited by 20 publications

(31 citation statements)

References 31 publications

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“…Again, it is striking how similar the level-specific rms Ј and rms values for C 60 and C 70 species are, indicating the common nature between the two sets of vibrational modes. 44,50 Regarding the lowest vibrational frequencies, we note that the lowest E 2 Ј vibrational mode related to the fivefold degenerate C 60 breathing modes at BLYP/cc-pVTZ 222.2 cm −1 is even lower compared to C 60 by 38.0 cm −1 , reflecting the increase in cage diameter. Its corresponding values at the BLYP/ 6-31G͑d͒, BLYP/3-21G, and SCC-DFTB levels of theory are again very similar with 216.7, 218.6, and 214.2 cm −1 .…”

Section: H C 70mentioning

confidence: 90%

“…39 and 49͒ although global scaling may sometimes succeed as well. 25 Since the aim of this work is not an elaborate analysis and assignment of the vibrational spectra of C 28 , C 60 , and C 70 , we refer the reader to previous excellent reports discussing the genetic relationship between C 60 and C 70 vibrational modes 50 and their symmetry justifications. 44 As it was also pointed out that the number of anharmonic force constants of C 60 and C 70 is prohibitively large for an application to achieve a realistic force field comparable to experiment, 51 we are restricting ourselves here to comparisons of harmonic vibrational frequencies with the highest level of theory we could afford, namely, BLYP/cc-pVTZ.…”

Section: B Vibrational Frequenciesmentioning

confidence: 99%

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Modeling carbon nanostructures with the self-consistent charge density-functional tight-binding method: Vibrational spectra and electronic structure of C28, C60, and C70

Witek

Irle

Zheng

et al. 2006

The Journal of Chemical Physics

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The self-consistent charge density-functional tight-binding (SCC-DFTB) method is employed for studying various molecular properties of small fullerenes: C(28), C(60), and C(70). The computed bond distances, vibrational infrared and Raman spectra, vibrational densities of states, and electronic densities of states are compared with experiment (where available) and density-functional theory (DFT) calculations using various basis sets. The presented DFT benchmark calculations using the correlation-consistent polarized valence triple zeta basis set are at present the most extensive calculations on harmonic frequencies of these species. Possible limitations of the SCC-DFTB method for the prediction of molecular vibrational and optical properties are discussed. The presented results suggest that SCC-DFTB is a computationally feasible and reliable method for predicting vibrational and electronic properties of such carbon nanostructures comparable in accuracy with small to medium size basis set DFT calculations at the computational cost of standard semiempirical methods.

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Section: H C 70mentioning

confidence: 90%

Section: B Vibrational Frequenciesmentioning

confidence: 99%

Modeling carbon nanostructures with the self-consistent charge density-functional tight-binding method: Vibrational spectra and electronic structure of C28, C60, and C70

Witek

Irle

Zheng

et al. 2006

The Journal of Chemical Physics

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“…Amazingly, PM3 performs extremely well on the geometry prediction for C 60 and C 70 among all the methods employed: it has the smallest average bond distances deviation ͑only 0.008 Å͒ from experiment for C 70 , [35][36][37] and it does fairly well on geometry prediction for C 60 ͑Refs. 35 and 36͒ ͑with the average bond distance deviation of 0.006 Å͒.…”

Section: A Geometry Predictions For C 60 and C 70mentioning

confidence: 97%

Search for suitable approximation methods for fullerene structure and relative stability studies: Case study with C50

Feng

Wang

Aoki

2006

The Journal of Chemical Physics

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Local density approximation (LDA), several popular general gradient approximation (GGA), hybrid module based density functional theoretical methods: SVWN, BLYP, PBE, HCTH, B3LYP, PBE1PBE, B1LYP, and BHandHLYP, and some nonstandard hybrid methods are applied in geometry prediction for C60 and C70. HCTH with 3-21G basis set is found to be one of the best methods for fullerene structural prediction. In the predictions of relative stability of C50 isomers, PM3 is an efficient method in the first step for sorting out the most stable isomers. HCTH with 3-21G predicts very good geometries for C50, similar to the performance of B3LYP6-31G(d). The gap between the highest occupied molecular orbital and the lowest unoccupied molecular orbital from the predictions of all the density functional theory methods has the following descending order: E(gap)(half-and-half hybrid)>E(gap)(B3LYP)>E(gap)(HCTH)(GGA)>E(gap)(SVWN)(LDA).

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“…Raman spectra of the prepared samples were recorded with a Dilor LabRam@ spectrometer and Nd-YAG laser excitation (532 nm) at room temperature showing a destruction of the C 60 cage structure during the high-temperature syntheses [4,5]. The Raman spectra, nevertheless, reveal nano-crystalline graphitic structures ( Fig.…”

Section: Raman Spectroscopymentioning

confidence: 99%

Novel carbon materials obtained by reactions of C60 fullerene with phosphorus at high temperature

Feldtner¹,

Brockner²,

Scharff³

et al. 2004

Journal of Non-Crystalline Solids

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Genetic relationship between intrinsic Raman and infrared fundamental vibrations of the C60 and C70 fullerenes

Cited by 20 publications

References 31 publications

Modeling carbon nanostructures with the self-consistent charge density-functional tight-binding method: Vibrational spectra and electronic structure of C28, C60, and C70

Modeling carbon nanostructures with the self-consistent charge density-functional tight-binding method: Vibrational spectra and electronic structure of C28, C60, and C70

Search for suitable approximation methods for fullerene structure and relative stability studies: Case study with C50

Novel carbon materials obtained by reactions of C60 fullerene with phosphorus at high temperature

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