Physics – Condensed Matter – Materials Science
Scientific paper
2012-03-14
Physics
Condensed Matter
Materials Science
5 pages, 4 figures, accepted by Phys. Rev. Lett
Scientific paper
We report a general scheme to systematically construct two classes of structural families of superhard sp3 carbon allotropes of cold compressed graphite through the topological analysis of odd 5+7 or even 4+8 membered carbon rings stemmed from the stacking of zigzag and armchair chains. Our results show that the previously proposed M, bct-C4, W and Z allotropes belong to our currently proposed families and that depending on the topological arrangement of the native carbon rings numerous other members are found that can help us understand the structural phase transformation of cold-compressed graphite and carbon nanotubes (CNTs). In particular, we predict the existence of two simple allotropes, R- and P-carbon, which match well the experimental X-ray diffraction patterns of cold-compressed graphite and CNTs, respectively, display a transparent wide-gap insulator ground state and possess a large Vickers hardness comparable to diamond.
Chen Xing-Qiu
Li Dianzhong
Li Yiyi
Mao Wendy L.
Niu Haiyang
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