Effect of Pressure on the Structure and Lattice Dynamics of Fullerene Crystal C60

Prilutski, Yu. I.; Shapovalov, G.G.

doi:10.1002/1521-3951(199706)201:2<361::aid-pssb361>3.3.co;2-u

Cited by 3 publications

(3 citation statements)

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“…This behavior is attributed to the formation of aggregates/colloids with a drastic electronic structure change 2,5 in reference to the monomeric dyad. Molecular interaction types responsible for the aggregation mechanism could be attributed to a cumulative effect of the hydrophobic/van der Waals interaction between the core C 60 molecules and the alkyl chains, π-stacking, dipolar interaction between water molecules and the polarization interaction between the C 60 molecule and water; the latter more specifically has been referred to as a charge-transfer interaction between the water oxygen lone pair and the π* orbital of C 60 . ,, Time-dependent absorption spectral characteristics implied the stability of the clusters to span over weeks. The subsequent section discusses the structure and dynamics in such colloids.…”

Section: Resultsmentioning

confidence: 99%

Structure and Dynamics in Solvent-Polarity-Induced Aggregates from a C₆₀ Fullerene-Based Dyad

et al. 2005

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A novel methanofullerene dyad based on a hydrophobic (acceptor C60 moiety)-hydrophilic (bridge with benzene and ester functionalities)-hydrophobic (donor didodecyloxybenzene) network is designed and synthesized. Electronic absorption spectral features revealed the molecule to exhibit a strong tendency to self-aggregate in binary solvent mixtures at room temperature, where the dielectric constant exceeds a critical value, approximately 30. The dynamic structure factors of these spherical aggregates revealed stretched exponential decay with sizes varying between 110 and 250 nm with an increasing concentration, estimated from the dynamic light scattering experiments. However, a loss of shape selectivity of these aggregates was noted at lower water volume fractions in the binary solvent mixtures. The water-extracted spherical clusters were identified to be fractals with a dimension of 1.85, leading to diffusion-limited cluster aggregation as the mechanistic route for clusterization.

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Section: Resultsmentioning

confidence: 99%

Structure and Dynamics in Solvent-Polarity-Induced Aggregates from a C₆₀ Fullerene-Based Dyad

et al. 2005

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“…In particular, such molecules as benzene, xylene, toluene, CCl 4 et al easily penetrate into the interplanar gaps, forming tight solvate complexes, the destruction of which occurs only when fullerite is heated up to 400–500 K . It has been found that at high temperatures and pressures fullerite solvated by organic substances can be transformed into compound, having higher hardness than diamond .…”

Section: Introductionmentioning

confidence: 99%

Clustering of hydrochloric acid on the surface of C₆₀/C₇₀ fullerite and its composites with nanosilica

Туров

Prylutskyy

Кrupskaya

et al. 2016

Materialwissenschaft Werkst

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The formation of cluster structures on the surface of fullerite C 60 /C 70 and its composites with nanosilica (A-300, AM1-300 and A-300+AM1-300) with hydrochloric acid in a hydrophobic environment was studied by means of low-temperature 1 H NMR spectroscopy. It was established that the surface of fullerite crystals can separate hydrochloric acid solution into its components, and in the environment of weakly polar organic solvent, CDCl 3 , the substantial fraction of water exists in a weakly associated state. It was shown that the composite nanosystems made of fullerite and silica (A-300, AM1-300 and their 1 : 1 mixture), the adsorption of hydrochloric acid predominantly occurs on a silica part of the composite. Addition of dimethyl sulfoxide to the medium results in formation of several types of clusters on the surface, which include water molecules, hydrogen chloride and dimethyl sulfoxide, wherein less associated forms are localized predominantly on the surface of the fullerite (their number is maximal for the combined (A-300 + AM1-300)/C 60 composites). Therefore the features of the cluster structures and their site of localization in the volume of the solid phase can be controlled by varying the content of the composite nanosystem.

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“…Due to the obvious difficulties in the experimental measurements of mechanical properties, theoretical exploration should be performed to establish a reference platform on which future studies, both experimental and theoretical, could be performed. The compression properties of solid C 60 have been investigated theoretically, mainly using simple empirical intermolecular potentials with Lennard-Jones or exponential atom-atom interactions [4,[13][14][15][16][17][18][19][20]. These calculations were performed primarily to test models for the potentials, and also gave a large variation of the predicted bulk modulus.…”

Section: Introductionmentioning

confidence: 99%

Mechanical properties of solid C₆₀studied with density functional tight binding method augmented by an empirical dispersion term

Feng¹,

Zhang²,

Zhang³

et al. 2008

J. Phys.: Condens. Matter

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The bulk modulus of solid fcc C(60) was calculated with a density functional tight binding method, augmented by an empirical van der Waals force. The predicted modulus of 9.1 GPa is in good agreement with the experimental measurements. We found that the geometric structures of C(60) molecules in the solid fcc phase are considerably changed under strong compression, due to variations in the type of hybridization of carbon atoms. We also observed a reduction of the HOMO-LUMO gap under compression which is attributed to the overlap of π orbitals from neighboring C(60) molecules. Finally, we showed that the dispersion energy correction in the adopted scheme plays an essential role for the quantitative description of the weakly bound C(60) solid.

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Effect of Pressure on the Structure and Lattice Dynamics of Fullerene Crystal C60

Cited by 3 publications

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Structure and Dynamics in Solvent-Polarity-Induced Aggregates from a C₆₀ Fullerene-Based Dyad

Structure and Dynamics in Solvent-Polarity-Induced Aggregates from a C₆₀ Fullerene-Based Dyad

Clustering of hydrochloric acid on the surface of C₆₀/C₇₀ fullerite and its composites with nanosilica

Mechanical properties of solid C₆₀studied with density functional tight binding method augmented by an empirical dispersion term

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Effect of Pressure on the Structure and Lattice Dynamics of Fullerene Crystal C60

Cited by 3 publications

References 0 publications

Structure and Dynamics in Solvent-Polarity-Induced Aggregates from a C60 Fullerene-Based Dyad

Structure and Dynamics in Solvent-Polarity-Induced Aggregates from a C60 Fullerene-Based Dyad

Clustering of hydrochloric acid on the surface of C60/C70 fullerite and its composites with nanosilica

Mechanical properties of solid C60studied with density functional tight binding method augmented by an empirical dispersion term

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Structure and Dynamics in Solvent-Polarity-Induced Aggregates from a C₆₀ Fullerene-Based Dyad

Structure and Dynamics in Solvent-Polarity-Induced Aggregates from a C₆₀ Fullerene-Based Dyad

Clustering of hydrochloric acid on the surface of C₆₀/C₇₀ fullerite and its composites with nanosilica

Mechanical properties of solid C₆₀studied with density functional tight binding method augmented by an empirical dispersion term