Raman spectra and calculated vibrational frequencies of size-selected C16, C18, and C20 clusters

Ott, Adina K.; Rechtsteiner, Gregory A.; Félix, Christian; Hampe, Oliver; Jarrold, Martin F.; Duyne, Richard P. Van; Raghavachari, Krishnan

doi:10.1063/1.477632

Cited by 83 publications

(77 citation statements)

References 43 publications

(49 reference statements)

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“…22,[27][28][29] Fullerenes are graphitic hollow-cage structures incorporating exactly 12 pentagons without restriction of the number of hexagon. Among the fullerene cages, C 60 has the icosahedral cage structure with each pentagons surrounded by five hexagons and is therefore highly aromatic and remarkably stable; in contrast, C 20 fullerene cage ͑see Fig. 1͒ consists of solely 12 pentagonal rings that form a dodecahedron with no hexagons incorporated, resulting in an extreme curvature.…”

Section: Introductionmentioning

confidence: 99%

“…[18][19][20][21][22] The studies can be traced back to the discovery 23 of the fullerene structure of C 60 , and, thereafter, of their novel properties such as high temperature superconductivity. [24][25][26] Besides the best known "bucky ball" C 60 , a wide range of fullerenes with "magic numbers" has been predicted theoretically and observed experimentally.…”

Section: Introductionmentioning

confidence: 99%

“…Over the past decade considerable attention has been paid in searching for the ground-state C 20 isomer from either ab initio calculations [1][2][3][4][5][6][7][8][9][10][11][12][13][14][15][16][17] or experimental measurements. [18][19][20][21][22] The studies can be traced back to the discovery 23 of the fullerene structure of C 60 , and, thereafter, of their novel properties such as high temperature superconductivity.…”

Section: Introductionmentioning

confidence: 99%

See 2 more Smart Citations

Ab initio calculation of bowl, cage, and ring isomers of C20 and C20−

An¹,

Gao²,

Bulusu³

et al. 2005

The Journal of Chemical Physics

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High-level ab initio calculations have been carried out to reexamine relative stability of bowl, cage, and ring isomers of C 20 and C 20 − . The total electronic energies of the three isomers show different energy orderings, strongly depending on the hybrid functionals selected. It is found that among three popular hybrid density-functional ͑DF͒ methods B3LYP, B3PW91, PBE1PBE, and a new hybrid-meta-DF method TPSSKCIS, only the PBE1PBE method ͑with cc-pVTZ basis set͒ gives qualitatively correct energy ordering as that predicted from ab initio CCSD͑T͒/cc-pVDZ ͓CCSD͑T͒-coupled-cluster method including singles, doubles, and noniterative perturbative triples; cc-pVDZ-correlation consistent polarized valence double zeta͔ as well as from MP4͑SDQ͒/cc-pVTZ ͓MP4-fourth-order Moller-Plesset; cc-pVTZ-correlation consistent polarized valence triple zeta͔ calculations. Both CCSD͑T͒ and MP4 calculations indicate that the bowl is most likely the global minimum of neutral C 20 isomers, followed by the fullerene cage and ring. For the anionic counterparts, the PBE1PBE calculation also agrees with MP4/cc-pVTZ calculation, both predicting that the bowl is still the lowest-energy structure of C 20 − at T =0 K, followed by the ring and the cage. In contrast, both B3LYP/cc-pVTZ and B3PW91/cc-pVTZ calculations predict that the ring is the lowest-energy structure of C 20 − . Apparently, this good reliability in predicting the energy ordering renders the hybrid PBE method a leading choice for predicting relative stability among large-sized carbon clusters and other carbon nanostructures ͑e.g., finite-size carbon nanotubes, nano-onions, or nanohorns͒. The relative stabilities derived from total energy with Gibbs free-energy corrections demonstrate a changing ordering in which ring becomes more favorable for both C 20 and C 20 − at high temperatures. Finally, photoelectron spectra ͑PES͒ for the anionic C 20 − isomers have been computed. With binding energies up to 7 eV, the simulated PES show ample spectral features to distinguish the three competitive C 20 − isomers.

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Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 1 more Smart Citation

Ab initio calculation of bowl, cage, and ring isomers of C20 and C20−

An¹,

Gao²,

Bulusu³

et al. 2005

The Journal of Chemical Physics

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“…The agreement with the experiment is rather good and no systematic deviation is observed. Moreover, the comparison between experiment and theory, with some controversies, were reported for Raman spectra for C 16 ; C 18 and C 20 [29]. DensityFunctional calculations of carbon clusters C 2n , n ¼ 2-16, were presented recently [30,31].…”

Section: Resultsmentioning

confidence: 99%

Dynamics of carbon clusters: chemical equilibration of rings and bi-cyclic rings

Heine

Zerbetto

2002

Chemical Physics Letters

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Quantum-chemical calculations, at the self-consistent-charge density-functional-based non-orthogonal tight binding (SCC-DFTB) level, are used to provide the input for unimolecular reaction rate theory calculations to predict the temperatures at which rapid, i.e., microsecond timescale, equilibration between mono-cyclic and bi-cyclic carbon clusters can occur. The computational results are discussed in the form of a set of trends for their variation with the size of the cluster, the length of the carbon-carbon bond broken or formed, the vibrational frequencies, the energy differences and the rate constants. The temperatures used experimentally to prepare fullerenes and nanotubes are compatible with the rapid equilibration of rings and bi-cyclic rings, a factor that explains the lack of defects in these higher forms of carbon clusters and the general trend towards the formation of the most stable fullerene for a given nuclearity. Ó

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“…There have been many theoretical studies on the vibrational and electronic properties of the C 20 cluster. 9,10 First principle studies of the condensed phases of C 20 cages suggested they might be possible superconductor with high transition temperature (T c ). 11 Experimentally, ''C 20 -type'' film was synthesized by deposition of low-energy carbon clusters with a size distribution centered around C 20 -C 32 .…”

Section: Introductionmentioning

confidence: 99%

Memory effect in the deposition ofC20fullerenes on a diamond surface

Du¹,

Pan²,

Ho³

et al. 2002

Phys. Rev. B

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In this paper, the deposition of C 20 fullerenes on a diamond (001)-(2ϫ1) surface and the fabrication of C 20 thin film at 100 K were investigated by a molecular dynamics ͑MD͒ simulation using the many-body Brenner bond order potential. First, we found that the collision dynamic of a single C 20 fullerene on a diamond surface was strongly dependent on its impact energy. Within the energy range 10-45 eV, the C 20 fullerene chemisorbed on the surface retained its free cage structure. This is consistent with the experimental observation, where it was called the memory effect in ''C 20 -type'' films ͓P. Melion et al., Int. J. Mod. B 9, 339 ͑1995͒; P. Milani et al., Cluster Beam Synthesis of Nanostructured Materials ͑Springer, Berlin, 1999͔͒. Next, more than one hundred C 20 ͑10-25 eV͒ were deposited one after the other onto the surface. The initial growth stage of C 20 thin film was observed to be in the three-dimensional island mode. The randomly deposited C 20 fullerenes stacked on diamond surface and acted as building blocks forming a polymerlike structure. The assembled film was also highly porous due to cluster-cluster interaction. The bond angle distribution and the neighbor-atomnumber distribution of the film presented a well-defined local order, which is of sp 3 hybridization character, the same as that of a free C 20 cage. These simulation results are again in good agreement with the experimental observation. Finally, the deposited C 20 film showed high stability even when the temperature was raised up to 1500 K.

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Raman spectra and calculated vibrational frequencies of size-selected C16, C18, and C20 clusters

Cited by 83 publications

References 43 publications

Ab initio calculation of bowl, cage, and ring isomers of C20 and C20−

Ab initio calculation of bowl, cage, and ring isomers of C20 and C20−

Dynamics of carbon clusters: chemical equilibration of rings and bi-cyclic rings

Memory effect in the deposition ofC20fullerenes on a diamond surface

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