A new carbon allotrope with C28 cage: T-C64 |
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| Affiliation: | 1. School of Physics and Optoelectronic Engineering, Xidian University, Xi''an 710071, China;2. College of Chemistry and Chemical Engineering, Baoji University of Arts and Sciences, Baoji 721013, China;3. College of Physics and Optoelectronic Technology, Baoji University of Arts and Sciences, 721016 Baoji, China;4. School of Information, Guizhou University of Finance and Economics, Guiyang, 550025, China;1. State Key Laboratory of Electronic Thin Films and Integrated Devices, University of Electronic Science and Technology of China, Chengdu, 610054, China;2. Yangtze Delta Region Institute (Huzhou), University of Electronic Science and Technology of China, Huzhou 313001, China;3. Department of Information and Technology, Kunming University, Kunming, 650214, China |
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| Abstract: | A new tetragonal carbon allotrope (named T-C64) is predicted by swarm structural searches combined with first principles calculation. It contains 64 carbon atoms in a Tetragonal unit cell with I41/amd symmetry and exhibits distinct topologies including C28 cages. This new carbon phase has an sp2-sp3 network with calculated hardness of 68.2 GPa. In order to examine the stability of T-C64 under ambient pressure, we calculated the properties of elastic constant and phonon spectrum. In addition, by calculating the electronic properties of the crystal, it is concluded that T-C64 is an indirect band gap semiconductor with a band gap of 2.23 eV. |
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