Polymerized<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:mi>s</mml:mi><mml:msup><mml:mi>p</mml:mi><mml:mn>2</mml:mn></mml:msup><mml:mtext>−</mml:mtext><mml:mi>s</mml:mi><mml:msup><mml:mi>p</mml:mi><mml:mn>3</mml:mn></mml:msup></mml:mrow></mml:math>hybrid metallic phase of<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mtext>C</mml:mtext><mml:mrow><mml:mn>60</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>as ob

Yamagami, Yuichiro; Saito, Susumu

doi:10.1103/physrevb.79.045425

Cited by 15 publications

(8 citation statements)

References 38 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Then, the sp 2 bonding fractions of 3D C 60 polymers are roughly half of the total ones, and 3D C 60 -Fcc has slightly larger sp 2 bonding fraction than 3D C 60 -Immm. Theoretical studies reported on sp 2 : sp 3 ratios of 3D C 60 -Immm were 53 : 47 by Yamagami et al [16] and 60 : 40 by Yang et al [24]. The evaluated value in present study is comparable with the both estimations.…”

Section: Page 11 Of 21supporting

confidence: 91%

“…Their lattice parameters were a = 7.86, b = 8.59, and c = 12.73 Å [14]. According to theoretical band calculation [14,16] based on the coordinates obtained by the X-ray crystal structural analysis [14,16], 3D C 60 -Immm should behave as a metal. However, the electrical conductivity of the C 60 polymer particles showed 3D Mott variable range hopping (VRH), indicating that the synthesized material was actually a semiconductor with localized states near the Fermi level.…”

Section: Introductionmentioning

confidence: 99%

See 1 more Smart Citation

Electronic structures of three-dimensional C60 polymers studied by high-energy-resolution electron energy-loss spectroscopy based on transmission electron microscopy

Sato

Terauchi

Yamanaka

2015

Chemical Physics Letters

View full text Add to dashboard Cite

Section: Page 11 Of 21supporting

confidence: 91%

Section: Introductionmentioning

confidence: 99%

Electronic structures of three-dimensional C60 polymers studied by high-energy-resolution electron energy-loss spectroscopy based on transmission electron microscopy

Sato

Terauchi

Yamanaka

2015

Chemical Physics Letters

View full text Add to dashboard Cite

“…Theoretical investigations of the structural evolution of C 60 crystals at elevated pressures and temperatures are rather sparse and mostly consider the polymorphism and polymerization [96,97], but only on the level of the unit cell. The pressures at which HC is formed is too low for the amorphisation of C 60 crystal obtained in molecular dynamics (MD) simulations [98,99].…”

Section: Discussionmentioning

confidence: 99%

Fractal nature of hard carbon prepared from C60 fullerene

Starešinić

Dominko

Rakić

et al. 2017

Carbon

View full text Add to dashboard Cite

Hard form of carbon obtained by collapsing C 60 fullerene molecules at moderate pressure and temperature was investigated using different imaging techniques at spatial resolutions ranging from angstrom to millimeter. Hierarchical granular morphology has been observed from the atomic up to the sample size length scale, revealing scale independent grain size distribution. The unusual fractal-like structure correlates with unique transport and calorimetric properties of this material. Hard carbon can be considered as a bridge between porous and dense amorphous materials.

show abstract

“…[10][11][12] Computational studies have also been performed for C 60 -cubane crystals and have provided useful insights to the interpretation of the experimental observations. [13][14][15][16] In our previous work, 13 we have investigated the dynamics of C 60 -cubane cubic crystal using classical molecular dynamics (MD) and studied the high-temperature polymerization process and electronic properties using tight-binding reactive MD. In this work, we extend upon these studies by carrying out MD simulations of C 70 -cubane crystals to characterize the reorientational ordering and dynamics of C 70 fullerenes and cubane molecules in the cubic and tetragonal rotor-stator phases of the crystal.…”

Section: Introductionmentioning

confidence: 99%

Mechanisms of the rotational dynamics of C70 in C70-cubane heteromolecular crystals

Faro

Skaf²,

Coluci³

2011

The Journal of Chemical Physics

View full text Add to dashboard Cite

Fullerenes and cubane (C(8)H(8)) can be arranged to form heteromolecular crystals that exhibit interesting crystal phases. Experimental measurements indicate a rotor-stator phase for C(60)-cubane crystals in which the C(60) molecules rotate freely whereas cubane molecules are essentially static. A similar phase is found for C(70)-cubane crystals but, due to C(70)'s asymmetry, hindered rotations can be observed in specific crystal phases. Details of the rotational dynamics of the fullerenes in these heteromolecular crystals are difficult to be completely assessed by experiments. To this end, we have performed classical molecular dynamics simulations of C(70)-cubane crystals to investigate the behavior of C(70) fullerenes and cubanes in the face-centered cubic and body-centered tetragonal crystallographic phases. Our simulations show that, in the cubic phase, C(70) molecules are allowed to freely rotate whereas cubanes act as molecular bearings. In the tetragonal phase, the cubane molecules also remain practically fixed and the rotation of C(70) fullerenes becomes hindered. In this phase, C(70) molecules rotate around the fivefold axis, which in turn precesses about the c crystallographic direction of the unit cell. Details regarding the dynamics (e.g., energy barriers, reorientational relaxation processes, and phonon-libration coupling) of the C(70) molecules in both crystal phases are discussed. In general, our results agree with previous experimental findings for C(70)-cubane crystals.

show abstract

Polymerizedsp2−sp3hybrid metallic phase ofC60as ob

Cited by 15 publications

References 38 publications

Electronic structures of three-dimensional C60 polymers studied by high-energy-resolution electron energy-loss spectroscopy based on transmission electron microscopy

Electronic structures of three-dimensional C60 polymers studied by high-energy-resolution electron energy-loss spectroscopy based on transmission electron microscopy

Fractal nature of hard carbon prepared from C60 fullerene

Mechanisms of the rotational dynamics of C70 in C70-cubane heteromolecular crystals

Contact Info

Product

Resources

About