New crystal form of carbon based on C36 fullerene: simulation of composition and electronic structure

One presents a new crystal allotropic modification of carbon consisting of D6h symmetry C36 covalent-bound fullerene. One simulated a structure of that crystal elementary cell. The parameters of this cell (a=b=6.695 A, c=6.763 A) are determined to be close to the experimental data. One estimated band structure of the spectrum of valent electrons. One applied the method of crystalline orbitals. The width of the forbidden band was determined to constitute ∼ 1.9 eV. Paper discusses the structure of [C36]n, n >> 1 quasi-single-dimensional macromolecule energy bands depending on the method of monomer binding