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Calculation of the electronic structure of graphdiyne

The graphdiyne is a new molecular allotrope of carbon , a two-dimensional layer of strongly bonded carbon atoms network with high chemical stability. As a pi-conjugated systems with delocalized orbitals it is of possible interest in novel nanoscale electronical devices. Recently, a graphdiyne has been synthesized and the conductance of multilayer film on copper surfaces has been measured indicating its semiconucting properies[1]. We have performed the ab initio self-consistent calculation of the electronic structure and transport properties of graphdiyne using the density functional theory. Our calculations shows a minimum energy gap of 0.46 eV. We have also calculated the electronic structure of graphdiyne sheet absorbed on the surface of Cu and discussed the results in the view of measured multilayer films on copper. The conductance properties of nano size ribbons of graphdiyne are also investigated in the simplified model with the use of the nonequilibrium Green's function technique. [1] Guoxing Li et al., Chem. Commun, 46, 3256, (2010)

density functional theory ; conductance ; carbon allotrope

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