Abstract
Searching for novel functional carbon materials is an enduring topic of scientific investigations, due to its diversity of bonds, including sp-, sp2-, and sp3-hybridized bonds. Here we predict a new carbon allotrope, bct-C12 with the body-centered tetragonal I4/mcm symmetry, from the compression of carbon nanotubes. In particular, this structure behaviors as the Dirac fermions in the kz direction and the classic fermions in the kx and ky directions. This anisotropy originates from the interaction among zigzag chains, which is inherited from (n, n)-naotubes.
Highlights
Searching for novel functional carbon materials is an enduring topic of scientific investigations, due to its diversity of bonds, including sp, sp2, and sp3-hybridized bonds
Carbon has a large number of allotropes, including graphite, graphene, diamond, fullerenes, and carbon nanotubes (CNTs) under the ambient pressure, because it is able to form sp, sp2, and sp3-hybridized bonds
CNTs are a kind of specific one-dimensional carbon materials with outstanding mechanical and electronic characters
Summary
Searching for novel functional carbon materials is an enduring topic of scientific investigations, due to its diversity of bonds, including sp-, sp2-, and sp3-hybridized bonds. We predict a new carbon allotrope, bct-C12 with the body-centered tetragonal I4/mcm symmetry, from the compression of carbon nanotubes This structure behaviors as the Dirac fermions in the kz direction and the classic fermions in the kx and ky directions. Pressure makes the tubes close to each other, and the nearest neighbor carbon atoms among the adjacent tubes transit from sp[2] to sp[3] states and bond inter-cube These novel metastable phases can be called as the single-walled CNT (SWCNT) polymers[22]. The polymer models did not consider the fact that the carbon atoms with sp[2] and sp[3] hybridization favors to possess different configurations, such as planar trigons and tetrahedrons This will force to reconstruct the structures and to happen more complex phase transition
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