Structural aspects of<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">C</mml:mi></mml:mrow><mml:mrow><mml:mn>82</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>and<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">C</mml:mi></mml:mrow><mml:mrow><mml:mn>76</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>crystals studied by x-ray diffrac

Kawada, H.; Fujii, Yasuhiko; Nakao, Hironori; Murakami, Youichi; Watanuki, Tetsu; Suematsu, Hiroyoshi; Kikuchi, Kôichi; Achiba, Yohji; Ikemoto, Isao

doi:10.1103/physrevb.51.8723

Cited by 43 publications

(21 citation statements)

References 7 publications

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“…Here, c is the distance between the centers of nearest molecules in the lattice; L is the sublimation energy of crystal; γ is the Gr neisen parameter; B is the isothermal bulk modulus; N A is the Avogadro number; k n and k p denote the coordination number and the packing factor of the crystal structure, respectively; the subscript 00 indicates that the quantity is determined at zero values of pressure P and temperature T. Table 1 gives the available literature data [5,[12][13][14][15][16][17][18] about the values of L 00 , r 0 (or c 00 ), γ 00 , and B 00 for different fullerites with cubic structure. All of these parameters were found to increase with increasing nc, i.e., the number of carbon atoms per molecule of C nc fullerene, as is described by the relations , ,…”

Section: Determination Of the Parameters Of Interfullerene Potentialmentioning

confidence: 99%

Interfullerene Interaction and Properties of Fullerites

Magomedov

2005

High Temp

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The correlation is revealed between the mass of a molecule of C cn fullerene and the properties of fcc-fullerites such as the sublimation energy, the distance between the centers of the nearest molecules, the Grьneisen parameter, bulk modulus at zero pressure and temperature. The data of correlation dependences are used to determine the parameters of the Mie-Lennard-Jones pair potential for interfullerene interaction in fcc-fullerites. The thus determined parameters of the potential are used to calculate the properties of fullerites and obtain good agreement with known literature data. It is demonstrated that, at nc ≤ 15 to 20, crystals of C nc fullerites are unstable. At the same time, fullerites with nc ≥ 100 will have anomalously low values of surface energy, and this must bring about the fragmentation of nanoclusters of C nc molecules this large. The parameters of the triple and critical points of fullerenes are estimated. A study is made of the evolution of the potential parameters and of the properties identified above with the variation of the molecular mass of fullerene.

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Section: Determination Of the Parameters Of Interfullerene Potentialmentioning

confidence: 99%

Interfullerene Interaction and Properties of Fullerites

Magomedov

2005

High Temp

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“…fullerenes of a single size. We probed models of all sizes that were, to our knowledge, resolved, hence with available structural coordinates: C60 [19], C70 [20], C74 [21], C76 [22], C80 [23], C82 [24], C84 [25], C90 [26], C96 [27]. Furthermore, a simulation with the hypothesized structure of fullerene C180 [28] was made, using the cartesian coordinates published in the webpage http://www.nanotube.msu.edu/fullerene/fullerene-isomers.html.…”

Section: Experimental Methodsmentioning

confidence: 99%

Higher fullerenes: Compositional analysis by EDXD and molecular dynamics

Carbone¹,

Gontrani

2014

AIP Conference Proceedings

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Abstract. A carbon soot of higher fullerenes was studied by Energy Dispersive X-ray Diffraction (EDXD) aiming at defining the overall structure as accurately as possible to define the overall structure, without lengthy separation and purification procedures. EDXD pattern was compared with model curves obtained for single homogeneous fullerenes already crystallized and for the hypothesized C180. All fullerenes contribute to the overall experimental curve to different extents, with C96 giving the best agreement. The presence of even higher fullerenes is very likely, since the hypothesized C180 gives a very good match as well.

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“…With increasing temperature the freedom of the molecular rotation around the molecular long axis melts first at ϳ280 K, and then the melting phase even around the short axis starts to appear at 340 K. 5,6 However the study of the third smallest fullerene C 76 has been very limited compared with those of C 60 and C 70 , and no phase transition has been reported so far. [7][8][9] A fullerene consisting of 76 carbon atoms, C 76 , has a chiral D 2 structure, 10 which is fairly flat and deviates from a sphere; the length of the three principal axes is calculated to be 8.75, 7.50, and 6.54 Å. 11 The crystal may be a mixture of right-handed and left-handed chiral molecules.…”

Section: Introductionmentioning

confidence: 99%

SolidC76: NMR studies of molecular dynamics

et al. 1996

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Static susceptibility and 13 C NMR studies on solid C 76 are reported. The molecular dynamics of C 76 in the solid phase was found to be strongly affected by the purification process, showing a different manner from those in solid C 60 and C 70 . For the sublimed C 76 , the 13 C NMR spectra indicate that quasi-isotropic molecular rotation exists above ϳ140 K in the time scale of 20 s. Above 170 K, the rotational correlation time obeys an Arrhenius law ϭ 0 exp[T 0 /T] with 0 ϭ1.8 psec and T 0 ϭ1350 K. However, an orientational ordering transition or glassy phase transition was found to take place around 135-170 K. Static magnetic susceptibility was also determined as Ϫ7.16Ϯ0.10 cgs ppm per mole of carbon at 300 K. ͓S0163-1829͑96͒00421-3͔

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Structural aspects ofC82andC76crystals studied by x-ray diffrac

Cited by 43 publications

References 7 publications

Interfullerene Interaction and Properties of Fullerites

Interfullerene Interaction and Properties of Fullerites

Higher fullerenes: Compositional analysis by EDXD and molecular dynamics

SolidC76: NMR studies of molecular dynamics

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