Comparison of geometric, electronic, and vibrational properties for all pentagon/hexagon‐bearing isomers of fullerenes C38, C40, and C42

Małolepsza, Edyta; Lee, Yuan‐Pern; Witek, Henryk A.; Irle, Stephan; Lin, Ching-Fuh; Hsieh, Horng Ming

doi:10.1002/qua.22027

Cited by 23 publications

(20 citation statements)

References 23 publications

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“…Finally, C 42 was chosen as an intermediate size cluster with a propensity to form fullerenes. For this cluster, 45 nonequivalent fullerene isomers could be identified [68] and the REBO potential predicts that the most stable isomer is the only fullerene with D 3 symmetry, in accordance with DFT calculations [69,70] but at variance with the earlier study by Kosimov et al [9] who found a graphene flake as for C 24 .…”

Section: Reference Structuressupporting

confidence: 84%

Simulating the structural diversity of carbon clusters across the planar-to-fullerene transition

et al. 2019

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Together with the second generation REBO reactive potential, replica-exchange molecular dynamics simulations coupled with systematic quenching were used to generate a broad set of isomers for neutral C n clusters with n = 24, 42, and 60. All the minima were sorted in energy and analyzed using order parameters to monitor the evolution of their structural and chemical properties. The structural diversity measured by the fluctuations in these various indicators is found to increase significantly with energy, the number of carbon rings, especially 6-membered, exhibiting a monotonic decrease in favor of low-coordinated chains and branched structures. A systematic statistical analysis between the various parameters indicates that energetic stability is mainly driven by the amount of sp 2 hybridization, more than any geometrical parameter. The astrophysical relevance of these results is discussed in the light of the recent detection of C 60 and C + 60 fullerenes in the interstellar medium.

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Section: Reference Structuressupporting

confidence: 84%

Simulating the structural diversity of carbon clusters across the planar-to-fullerene transition

et al. 2019

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“…An argument in favor of using SCC‐DFTB for the analysis of π ‐conjugated systems is the successful application of this method in studying analogous properties of finite and infinite linear carbon chains 65. A comparison with experimental and more advanced theoretical results demonstrated good performance of the approximate approach, which was successfully used in our group for a number of interesting applications 66–75. Another very important advantage of using the SCC‐DFTB method for our investigation is the possibility of a direct comparison with the analogous solid‐state results.…”

Section: Introductionmentioning

confidence: 72%

Evolution of physical properties of conjugated systems

Andrzejak

Witek

2011

Physica Status Solidi (b)

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Evolution of various physical properties of finite conjugated systems with increasing molecular size is studied using the self-consistent-charge density-functional tight-binding (SCC-DFTB) method. We usually observe a transition from the finite to the infinite regime for surprisingly short molecular chains containing only 20-30 monomer units of cis-butadiene, cyclopentadiene, pyrrole, furan, and thiophene. Such a fast convergence of equilibrium geometries, induced atomic charges, electron densities of states (DOS) and energy gaps, dipole and quadrupole moments, and polarizabilities is particularly striking considering the presence of strong p-conjugation.Convergence in the size evolution of majority of molecular properties of conjugated systems occurs for surprisingly short molecular chains.

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“…The resulting finite temperature, dynamic vibrational FT-TCF/DFTB spectra, used previously in a number of studies, [32][33][34][35][36][37][38][39] can be compared with the usual NMA/DFTB spectra, which are readily computable using the analytical SCC-DFTB Hessian code [40][41][42] and have been reported in a number of publications. [43][44][45][46][47] Note that the benchmark calculations suggest that SCC-DFTB is more accurate than other semi-empirical methods for vibrational analysis, 48 especially when used in conjunction with the parameters re-optimized especially for this purpose. 49 In the current study, we employ the FT-TCF/DFTB formalism for modeling the IR spectra of methanol clusters.…”

Section: Introductionmentioning

confidence: 99%

Critical interpretation of CH– and OH– stretching regions for infrared spectra of methanol clusters (CH3OH)n (n = 2–5) using self-consistent-charge density functional tight-binding molecular dynamics simulations

Nishimura

Lee

Irle

et al. 2014

The Journal of Chemical Physics

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Vibrational infrared (IR) spectra of gas-phase O-H⋅⋅⋅O methanol clusters up to pentamer are simulated using self-consistent-charge density functional tight-binding method using two distinct methodologies: standard normal mode analysis and Fourier transform of the dipole time-correlation function. The twofold simulations aim at the direct critical assignment of the C-H stretching region of the recently recorded experimental spectra [H.-L. Han, C. Camacho, H. A. Witek, and Y.-P. Lee, J. Chem. Phys. 134, 144309 (2011)]. Both approaches confirm the previous assignment (ibid.) of the C-H stretching bands based on the B3LYP/ANO1 harmonic frequencies, showing that ν3, ν9, and ν2 C-H stretching modes of the proton-accepting (PA) and proton-donating (PD) methanol monomers experience only small splittings upon the cluster formation. This finding is in sharp discord with the assignment based on anharmonic B3LYP/VPT2/ANO1 vibrational frequencies (ibid.), suggesting that some procedural faults, likely related to the breakdown of the perturbational vibrational treatment, led the anharmonic calculations astray. The IR spectra based on the Fourier transform of the dipole time-correlation function include new, previously unaccounted for physical factors such as non-zero temperature of the system and large amplitude motions of the clusters. The elevation of temperature results in a considerable non-homogeneous broadening of the observed IR signals, while the presence of large-amplitude motions (methyl group rotations and PA-PD flipping), somewhat surprisingly, does not introduce any new features in the spectrum.

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Comparison of geometric, electronic, and vibrational properties for all pentagon/hexagon‐bearing isomers of fullerenes C₃₈, C₄₀, and C₄₂

Cited by 23 publications

References 23 publications

Simulating the structural diversity of carbon clusters across the planar-to-fullerene transition

Simulating the structural diversity of carbon clusters across the planar-to-fullerene transition

Evolution of physical properties of conjugated systems

Critical interpretation of CH– and OH– stretching regions for infrared spectra of methanol clusters (CH3OH)n (n = 2–5) using self-consistent-charge density functional tight-binding molecular dynamics simulations

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