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• W3082599377 endingPage "108063" @default.
• W3082599377 startingPage "108063" @default.
• W3082599377 abstract "The design and synthesis of new 3D carbon allotropes, especially metallic carbon allotropes, have become a focus of study among scientists. In this work, a series of 3D carbon allotropes using the self-assembling C8 skeleton of pentalene as a building block are constructed and named the superpentalene-n family. Based on first-principle calculations, their mechanical and electronic properties are evaluated. These carbon allotropes are energetically more favorable than many other previously reported allotropes, such as synthesized supercubane and T-carbon. The calculated elastic constants and simulated phonon spectra suggest that these new carbon allotropes are dynamically and mechanically stable. These new carbon allotropes exhibit high hardness, with hardness values of 38.20–65.75 GPa, and a bulk modulus of 305–366 GPa. Electronic band and band decomposed charge density calculations indicate that superpentalene-I, superpentalene-II and superpentalene-III are metallic and have one-dimensional conducting channels, whereas superpentalene-IV is a semiconductor. These findings suggest a new strategy for designing new carbon allotropes with an alkene carbon skeleton as a building block." @default.
• W3082599377 created "2020-09-08" @default.
• W3082599377 creator A5025812486 @default.
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• W3082599377 date "2020-11-01" @default.
• W3082599377 modified "2023-10-13" @default.
• W3082599377 title "Metallic and semiconducting carbon allotropes comprising of pentalene skeletons" @default.
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• W3082599377 doi "https://doi.org/10.1016/j.diamond.2020.108063" @default.
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