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A novel carbon allotrope, T-carbon, is attempted to obtain by using plasma enhanced chemical vapor deposition (PECVD) on the substrates of polycrystalline diamond and single crystalline diamond, respectively. Our measured x-ray diffraction, Raman and infrared spectra of the new form of carbon are in good agreement with the calculated results of T-carbon, and the lattice parameter meets with the results...
The stability, geometric structure and electronic properties of a novel body-centered tetragonal carbon allotrope Bct C8 are systematically investigated. Bct C8 are formed by sp3-bonded carbon atoms and can be regarded as a compressed bundle of carbon nanotubes (CNT). The transition path from CNT to Bct C8 has been simulated, indicating a possible approach to synthesize Bct C8. The X-Ray diffraction,...
The geometric, electronic, and magnetic properties of twisted zigzag-edged graphene nanoribbons (ZGNRs) and novel graphene Möbius strips (GMS) are systematically investigated with the first-principles calculations based on the density functional theory. All the structures of ZGNRs and GMS are optimized, and their structural stabilities are examined. The molecular energy levels and the spin polarized...
The geometrical structures, electronic properties, and spectroscopies of non-IPR (isolated pentagon rule) fullerene C 66 and its derivatives C 66 X 4 (X=H, F, Cl) have been studied by the first-principle calculations based on the density functional theory. By searching through all 4478 isomers of C 66 , the ground state of C 66 is observed to bear C s ...
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