engleski

Ab initio calculation of the electronic structure of graphdiyne

The electronic structure of graphdiyne is obtained via an ab initio density functional calculation using the Siesta numerical package. An overview of the density functional theory was given and relaxed structure of graphdiyne and armchair graphdiyne nano-ribbons has been computed using the generalized gradient approximation. Band lines and energy surfaces have been explored and results compared with available data.

density functional theory; electronic structure; graphdiyne; nano-ribbons

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