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- W3120362255 abstract "29 sp3-hybridized superhard carbon crystals with hardness of over 74 GPa are screened from more than 2600 trigonal allotropes generated by the RG2 code and are theoretically proved by the density functional theory. Their stability, electronic and geometrical properties are methodically and scientifically studied. The electronic and band structures show that they are indirect bandgap semiconductors with bandgap from 1.68 to 4.60 eV. It is their diamond-like carbon structures composed of strong C–C covalent bond with sp3-hybridization states that facilitate them excellent mechanical properties. Interestingly, it is found that density may be an efficient and simple index for screening superhard carbon materials." @default.
- W3120362255 created "2021-01-18" @default.
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- W3120362255 date "2021-04-01" @default.
- W3120362255 modified "2023-10-15" @default.
- W3120362255 title "sp3-Hybridized superhard trigonal carbon allotropes: A first principle study" @default.
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- W3120362255 doi "https://doi.org/10.1016/j.commatsci.2020.110269" @default.
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