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Bibliographic record number: 756833

Journal

Authors: Lazić, Predrag; Crljen, Željko
Title: Graphyne on metallic surfaces: a density functional theory study
( Graphyne on metallic surfaces: a density functional theory study )
Source: Physical review. B, Condensed matter and materials physics (1098-0121) 91 (2015), 12;
Paper type: article
Keywords: density functional calculations ; graphyne ; graphene ; nanostructure
( density functional calculations ; graphyne ; graphene ; nanostructure )
Abstract:
We showed how a structural modification of graphene, which gives a carbon allotrope graphyne, can induce an energy gap at the K point of the Brillouin zone. Upon adsorption on metallic surfaces, the same mechanism is responsible for the further modification of the energy gap which occurs via the charge transfer mechanism. We performed the calculation based on the density functional theory with the novel non-local vdW-DF correlation of the adsorption of graphyne on Cu(111), Ni(111) and Co(0001) surfaces and showed the dependence of the gap change on the charge transfer in the system. The binding of graphyne appears to be stronger than of graphene on the same surfaces.
Project / theme: 098-0352828-3118
Original language: eng
Citation databases: Current Contents Connect (CCC)
Scopus
SCI-EXP, SSCI i/ili A&HCI
Science Citation Index Expanded (SCI-EXP) (sastavni dio Web of Science Core Collectiona)
Category: Znanstveni
Research fields:
Physics
URL: https://doi.org/10.1103/PhysRevB.91.125423
http://journals.aps.org/prb/abstract/10.1103/PhysRevB.91.125423
Broj citata:
Altmetric:
DOI: 10.1103/PhysRevB.91.125423
URL cjelovitog rada:
Google Scholar: Graphyne on metallic surfaces: a density functional theory study
Contrib. to CROSBI by: Željko Crljen (Zeljko.Crljen@irb.hr), 30. Ožu. 2015. u 13:38 sati



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