Crystal structure and bonding of ordered C60

David, William I. F.; Ibberson, R. M.; Matthewman, J. C.; Prassides, Kosmas; Dennis, T. John S.; Hare, Jonathon; Kroto, Harold W.; Taylor, Roger; Walton, D. R. M.

doi:10.1038/353147a0

Cited by 981 publications

(408 citation statements)

References 9 publications

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“…phase, C 60 molecules execute quasifree rotations and exhibit an almost complete orientational disorder [2,3]. The low-temperature s.c. phase is characterized by reducing the rotation to "rachet-like" orientational motions (librational modes) about the four specific (111) directions [4,5]. These modes freeze out upon cooling and a merohedrally disordered phase is established below 90 K [6].…”

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confidence: 99%

“…Detailed structural investigations have evidenced that electrostatic interaction between adjacent buckyballs essentially contributes to the intermolecular potential below the f.c.c.-s.c. transition [5,7]. Along with a slowing down of the C 60 rotation, these interactions enhance the influence of the crystal field on the vibrational properties of fullerite as revealed by a number of Raman studies [8][9][10][11].…”

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confidence: 99%

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Raman depolarization ratio of vibrational modes in solid C60

Rafailov

Hadjiev

Jantoljak

et al. 1999

Solid State Communications

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We studied the dependence of the Raman depolarization ratio in a C 60 /C 70 film within the temperature interval 20-300 K. The experimentally determined RDR is compared with that expected from the corresponding Raman tensors for the low-(s.c.) and high-(f.c.c.) temperature phase of solid C 60 . We demonstrate that RDR can be successfully used for detection of subtle C 60 -mode-splitting in insufficiently resolved spectra. ᭧

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confidence: 99%

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confidence: 99%

Raman depolarization ratio of vibrational modes in solid C60

Rafailov

Hadjiev

Jantoljak

et al. 1999

Solid State Communications

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“…For the fullerene, only one slice was taken because the 3 crystallographic orientations are identical in the cubic faces-centered crystal structures. [35] Perpendicular to the interface, the systems have 4 to 5 layers for the p-type semiconductor and for the fullerene. The horizontal extensions are determined as the least common multiple of the unit cell dimensions of the p-type semiconductor and the fullerene, respectively.…”

Section: Theoretical Approachmentioning

confidence: 99%

QM/MM calculations combined with the dimer approach on the static disorder at organic‐organic interfaces of thin‐film organic solar cells composed of small molecules

Brückner

Stolte²,

Würthner³

et al. 2017

J of Physical Organic Chem

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A QM/MM approach using ωB97X-D combined with AMOEBA calculations was used to analyze the energetic disorder in the vicinity of interfaces in amorphous organic heterostructures. Distributions of ground-, excited-, and cationic-state energies as well as of ionization potentials and excitation energies, all being relevant quantities for the transport properties of thin films, were calculated. As already found for bulk amorphous organic semiconductors, local densities of states at molecular interfaces possess Gaussian-shaped profiles with a significant amount of disorder. Assuming a disorder-limited activation of exciton and charge transport, a decrease in the amount of disorder could improve the transport properties. Relating calculated disorders to molecular parameters revealed that in line with the Bässler model, especially the molecular polarity, its change upon electronic excitation, and the molecular polarizability are relevant quantities leading to energetically largely disordered films. Moreover, because of the different mechanisms of exciton and polaron delocalization, a given morphology with disordered charge-transport levels gives not necessarily rise to disordered exciton-transport levels and vice versa. | INTRODUCTIONDisorder in molecular organic semiconductors has been recognized as a key parameter limiting the semiconductor's transport properties for both charges and excitons. [1] A random distribution of the molecules in a disordered amorphous film results in considerable variations in local intermolecular interactions. This gives rise to a distribution of ionization and excitation energies, the relevant quantities for charge and exciton transport, which depend among others on these intermolecular interaction energies. [2] According to the central limit theorem, resulting densities of states (DOSs) for excitons and charges have a Gaussian shape because intermolecular interaction energies are composed of many independently varying contributions. [3] The width of the Gaussian-shaped DOSs, ie, the standard deviation of the Gaussian normal distribution σ, is referred to as the disorder parameter and characterizes the amount of site energy disorder, ie, of static disorder, in the semiconducting solid-state system. [2] Based on this Gaussian DOS, the Bässler model describes charge transport in organic semiconductors as an incoherent hopping process between the normally distributed sites. [4] The expression "disorder" can be connected with geometrical and energetical disorder. In line with the Bässler nomenclature, in the following the expression, "disorder" is always used to characterize the energetic disorder unless otherwise noted. Although experimentally detected field-and temperature-dependent charge carrier mobilities confirm the predictions of the Bässler model in principle, no direct experimental proof for the Gaussian-shaped DOS, particularly of charge carriers, in disordered molecular semiconductors † This article is published as part of a special issue to celebrate the 80 th birthday of P...

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“…[5] include the discussion of a geometry of systems with topological defects such as fullerenes [52,53,54,55,56,57,58], Schwarzites [59], ionic crystals [60,61], and other hexagonal systems with atomistic defects.…”

Section: Chemical Measures and Geometrymentioning

confidence: 99%

Discrete differential geometry and the properties of conformal two-dimensional materials

Barraza‐Lopez

2015

Synthetic Metals

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Two-dimensional materials were first isolated no longer than ten years ago, and a comprehensive understanding of their properties under non-planar shapes is still being developed. Strictly speaking, the theoretical study of the properties of graphene and other two-dimensional materials is the most complete for planar structures and for structures with small deformations from planarity. The opposite limit of large deformations is yet to be studied comprehensively but that limit is extremely relevant because it determines material properties near the point of failure. We are exploring uses for discrete differential geometry within the context of graphene and other two-dimensional materials, and these concepts appear promising in linking materials properties to shape regardless of how large a given material deformation is. A brief account of additional contributions arising from our group to two-dimensional materials that include graphene, stanene and phosphorene is provided towards the end of this manuscript.

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Crystal structure and bonding of ordered C60

Cited by 981 publications

References 9 publications

Raman depolarization ratio of vibrational modes in solid C60

Raman depolarization ratio of vibrational modes in solid C60

QM/MM calculations combined with the dimer approach on the static disorder at organic‐organic interfaces of thin‐film organic solar cells composed of small molecules

Discrete differential geometry and the properties of conformal two-dimensional materials

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