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Calculation of the electronic structure of graphdiyne


Crljen, Željko; Baranović, Goran
Calculation of the electronic structure of graphdiyne // CPMD2011: Extending the limits of Ab initio Molecular Dynamics Simulations for Chemistry, Materials Science and Biophysics
Barcelona, Španjolska, 2011. str. 1-1 (poster, nije recenziran, sažetak, znanstveni)


Naslov
Calculation of the electronic structure of graphdiyne

Autori
Crljen, Željko ; Baranović, Goran

Vrsta, podvrsta i kategorija rada
Sažeci sa skupova, sažetak, znanstveni

Skup
CPMD2011: Extending the limits of Ab initio Molecular Dynamics Simulations for Chemistry, Materials Science and Biophysics

Mjesto i datum
Barcelona, Španjolska, 05-09.09.2011

Vrsta sudjelovanja
Poster

Vrsta recenzije
Nije recenziran

Ključne riječi
Density functional theory ; conductance ; carbon allotrope

Sažetak
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)

Izvorni jezik
Engleski

Znanstvena područja
Fizika



POVEZANOST RADA


Projekt / tema
098-0352828-3118 - Elektronska svojstva hibridnih nanostruktura (Željko Crljen, )

Ustanove
Institut "Ruđer Bošković", Zagreb