Ab initio calculation of the electronic structure of graphdiyne (CROSBI ID 384518)
Ocjenski rad | diplomski rad
Podaci o odgovornosti
Žic, Mario
Crljen, Željko
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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Podaci o izdanju
41
25.01.2013.
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Podaci o ustanovi koja je dodijelila akademski stupanj
Prirodoslovno-matematički fakultet u Splitu
Split