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Extremely high tensile strength and superior thermal conductivity of a sp3-hybridized superhard C24 fullerene crystal.

Abstract

Low-dimensional carbon allotropes could be used as fundamental building blocks to bottom-up build new materials with excellent properties. In this study, a lightweight sp3-hybridized carbon allotrope named as 3d-C24 is suggested to be obtained by polymerizing fullerene C24 molecules. By means of first-principles density functional theory (DFT) calculations, the 3d-C24 is confirmed to be not only dynamically and thermodynamically but also mechanically stable. Quasiharmonic calculations show the 3d-C24 has a quite low thermal expansion coefficient at room temperature and exhibits superior high-temperature dynamic stability even up to 2700K. Although the 3d-C24 is a lightweight carbon material, it has a very high Vickers hardness which is even more than that of the superhard cubic BN. The weak anharmonicity in bonding results in an abnormally low Gr√ľneisen parameter at room temperature. The tensile strength of 3d-C24 is extremely high and even higher than diamond in [111] direction. Electronic structure calculations reveal that the 3d-C24 is a semiconductor with an indirect bandgap of 3.65 eV. Anharmonic DFT calculations confirm that the 3d-C24 has a very high thermal conductivity. In addition, Infrared and Raman spectra are also investigated which could be used as a fingerprint to identify 3d-C24 from other carbon allotropes.

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Publication details

The article was received on 22 Nov 2018, accepted on 10 Jan 2019 and first published on 11 Jan 2019


Article type: Paper
DOI: 10.1039/C8TA11226F
Citation: J. Mater. Chem. A, 2019, Accepted Manuscript
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    Extremely high tensile strength and superior thermal conductivity of a sp3-hybridized superhard C24 fullerene crystal.

    Y. Cai, S. Kang and X. Xu, J. Mater. Chem. A, 2019, Accepted Manuscript , DOI: 10.1039/C8TA11226F

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