Cubic Polymerized Structures of Small Fullerenes C20, C24, C28, C32

Попов, А. П.; Bazhin, I. V.

doi:10.1007/978-1-4020-5514-0_89

Cited by 2 publications

(1 citation statement)

References 9 publications

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“…However, similar carbon clathrates have not been synthesized so far. Some pioneer theoretical works demonstrate that these carbon clathrates possess numerous attractive properties, such as good thermoelectric properties, promising mechanical properties, and wide band gap, for potential optoelectronic applications [14][15][16][17][18][19][20][21][22][23][24][25][26][27]. Carbon clathrates generally have low densities and hardness because of their porous structures.…”

Section: Introductionmentioning

confidence: 99%

Superhard superstrong carbon clathrate

Gao

et al. 2016

Carbon

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Carbon clathrate is a kind of typical carbon allotrope that has an open framework composed of various types of cages, displaying intriguing electronic and mechanical properties. This paper proposes a superhard superstrong carbon clathrate via first-principle calculations. This carbon clathrate, called C 60 clathrate, contains 60 carbon atoms buckled through sp 3-hybridized bonds in a cubic unit cell with symmetry of Im-3m, and possesses the network topology of commonly called binodal net. C 60 clathrate is energetically more stable than fullerene C 60 at ambient pressure, and it is more favorable than graphite at a pressure above 50.1 GPa. C 60 clathrate can be constructed by small C 24 cage and flat C 18 drum. It shows a high density of 3.34 g/cm 3 , which is the densest carbon clathrate to date. The estimated Vickers hardness and tensile strength of C 60 clathrate are comparable with those of diamond, reaching remarkably high values of 91.6 and 90.7 GPa, respectively. The estimated Vickers hardness, tensile strength, and shear strength of C 60 clathrate reach remarkably high values of 82.8, 90.7, and 76.4 GPa, respectively, indicating its superhard and superstrong characteristic. Band structure calculations indicate that C 60 clathrate is semiconductive with a direct band gap of 2.26 eV. C 60 clathrate can be potentially used in photovoltaic devices.

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