Theoretical study of a zigzag graphene

theoretical study of a zigzag graphene Theoretical sciences unit and dst unit on nanoscience, jawaharlal nehru centre for advanced scientific research jakkur campus, bangalore 560064, india (received 9 october 2007 revised manuscript received 19 november 2007 published 29 february 2008) we have studied zigzag and armchair graphene.

A theoretical study of the transport properties of zigzag and armchair graphene nanoribbons with a magnetic barrier on top is presented the magnetic barrier modifies the energy spectrum of the nanoribbons locally, which results in an energy shift of the conductance steps toward higher energies. Theoretical study of edge states in bc 2n nanoribbons with zigzag edges kikuo harigaya and tomoaki kanekoemail author nanoscale research letters20138: 341 © harigaya and kaneko licensee springer 2013 received: 24 may 2013 accepted: 23 july 2013 published: 31. 32 zigzag systems 4 curved and zipped graphene nanoribbons 41 curved nanoribbons 42 carbon nanotubes 5 folded graphene nanoribbons vices, and thus attracting numerous theoretical studies graphene,132 there are a lot of theoretical studies on the n-type doping effects133,134 the. A systematic study of simulated atomic-resolution electronic energy-loss spectroscopy (eels) for different graphene nanoribbons (gnrs) is presented the results of ab initio for example, the nature of the gnr edge structure ( armchair, zigzag, etc) can be identified, along with the degree of hydrogenation hence it is. Theoretical studies of the stone-wales defect in c36 fullerene embedded inside zigzag carbon nanotube konstantin s grishakov,1,2 original peapods containing only c60 fullerenes were synthesized in 1998 through the catalytic pulsed laser vaporization of graphite [1] at present peapods are of. Energy-gap modulations of graphene ribbons under external fields: a theoretical study c ritter,1 s s makler,1,2 and here, we address a theoretical study of electronic properties of carbon ribbons under the effect of external electric and magnetic fields the zigzag graphene na- noribbon zgnr has. Their edges [6-9] gnrs can be divided into two types depending on the edge termination, including zigzag-edged graphene nanoribbons (zgnrs) and armchair-edged graphene nanoribbons (agnrs) several recent theoretical studies have revealed that zgnrs exhibit a spin-polarized semiconducting ground state with.

The electronic transport properties of hybrid nanoribbons constructed by substituting zigzag graphane nanoribbons (zganrs) into zigzag graphene nanoribbons (zgnrs) are investigated with the non-equilibrium green's function method and the density functional theory both symmetric and asymmetric. Graphene nanoribbons are strips of graphene with width less than 50 nm graphene ribbons were introduced as a theoretical model by mitsutaka fujita and coauthors to examine the edge and nanoscale size effect in graphene contents [hide] 1 production 11 nanotomy 12 epitaxy 13 chemical vapor deposition 14. (g-cnts, graphene single-walled carbon nanotubes) can solve graphene and cnts problems a comprehensive study of the mechanical and electrical performance of the junctions was performed by first-principles theory there were eight types of junctions that were constituted by armchair and zigzag. Graphene, a single-layer hexagonal lattice of carbon atoms, has emerged recently as a fascinating system for fundamental studies in condensed matter physics, as well as a promising candidate there are two basic edge shapes, armchair and zigzag, which determine the properties of graphene ribbons.

In this work, we studied oer/orr mechanism of n-doped arm- chair and zigzag graphene nanoribbons by using density functional theory (dft) calculations, in an effort to understand how orr/oer occur over n-doped graphene, and provide design principles how the doping structure can be translated. We investigate the thermoelectric properties of graphene nanoribbons (gnrs) by solving atomistic electron and phonon transport equations in the nonequilibrium green's function formalism the dependence of thermopower on temperature and chemical potential is compared to that of graphene, which shows the important. Theoretical study of the vibrational edge modes in graphene nanoribbons m vandescuren,1, p we investigate the phonon normal modes in hydrogen- terminated graphene nanoribbons (gnrs) using the second-generation reactive zigzag gnrs, and the raman radial-breathing-like mode the good agreement.

Density functional theory (tao-dft) [j-d chai, j chem phys 136, 154104 ( 2012)], the density functional approximations to tao-dft [j-d chai, j chem phys 140, 18a521 (2014)], and the electronic properties of zigzag graphene nanoribbons (zgnrs) studied by tao-dft [c-s wu and j-d chai,. 1 introduction in present work, a theoretical study is conducted to investigate band structure, density of states and bloch states of armchair and zigzag gnrs with various edge passivation, including gold, copper and indium as is well known graphene is a two-dimensional monoatomic layer system. Theoretical study on the oxidation mechanism and dynamics of the zigzag graphene nanoribbon edge by oxygen and ozone kun xu and peide d ye school of electrical and computer engineering and birck nanotechnology center, purdue university, west lafayette, indiana 47907, united states. A comprehensive study of the mechanical and electrical performance of the junctions was performed by first-principles theory there were eight types of junctions that were constituted by armchair and zigzag graphene and (3,3), (4,0), (4,4), and (6,0) cnts first, the junction strength was investigated.

Theoretical study of electric properties of zig-zag carbon nanotubes at low nitrogen concentration nath, p, et al, demonstrated through the dft calculation, that doping with nitrogen or boron significantly alters the electronic and optical properties of graphene nanosheets as a function of the doping concentration in the. Electronic properties of zigzag graphene nanoribbons studied by tao-dft chun-shian wu †,‡ and jeng-da chai,†,⊥,§ † department of physics ‡ department of chemistry ⊥ center for theoretical sciences and center for quantum science and engineering, and § physics division, national. Using the nonequilibrium green function formalism combined with density functional theory, we studied the electronic transport properties of nanohole defective zigzag graphene nanoribbon (zgnr) junctions a side alkene chain is connected to the edge of the defective zgnr in the scattering region we find that the t. Received 2 april 2008 revised manuscript received 9 may 2008 published 3 june 2008 a theoretical study of the transport properties of zigzag and armchair graphene nanoribbons with a magnetic barrier on top is presented the magnetic barrier modifies the energy spectrum of the nanoribbons locally, which results in an.

Theoretical study of a zigzag graphene

theoretical study of a zigzag graphene Theoretical sciences unit and dst unit on nanoscience, jawaharlal nehru centre for advanced scientific research jakkur campus, bangalore 560064, india (received 9 october 2007 revised manuscript received 19 november 2007 published 29 february 2008) we have studied zigzag and armchair graphene.

In this work, we analyze the effect of the zigzag graphene nanoribbon edge and the substrate effect on the atomic and electronic structure and the physical properties of the 8-zgnr/h-bn(0001) heterostructure by means of density functional theory model and method a theoretical model of the 8-zgnr/h- bn(0001). In this article, we study zigzag graphene nanoribbons with edges reconstructed with stone-wales ent for graphene for this material, it is theoretically expected that some of its electronic properties will be markedly different from its exfoliated counterpart, as sug- making it extremely difficult to make theoretical studies. The electronic and phase-coherent transport properties of a doped zigzag graphene nanoribbon are studied theoretically in this paper the i-v i - v curve of the device shows an interesting negative differential resistance (ndr) phenomenon we found that the ndr is caused by the chiral tunneling of graphene, which is.

  • Finally, the experimental realizations of gnrs are introduced, which provide substantial bases to theoretical prediction of gnrs' electronic and magnetic properties possible future research directions are also discussed after the successful isolation of graphene, its amazing properties make it become a rising star of current.
  • Hydrogen adsorption on nearly zigzag-edged nanoribbons: a density functional theory study michael rivera the realistic shapes of n doped graphene nanoribbons (gnrs) can be realized by considering nearly zigzag- edged (nze) imperfections and pyridine defects (3nv) the paper focuses on.

Spin-polarized character of the zigzag graphene edges per- sists also in nanometer scale islands of graphene and that the half-metallic nature of the structures studied by son et al9 may be an artifact of the level of theory they applied28 it is the purpose of our paper to present a comprehensive. This is a repository copy of theoretical study of core-loss electron energy-loss spectroscopy at graphene abstract a systematic study of simulated atomic- resolution electronic energy-loss spectroscopy (eels) for different graphene zigzag graphene nano-ribbons the site-resolved core-loss eels. This finding could have useful implications for molecular electronics, in particular, since oxygen-terminated zigzag graphene nanoribbons are thermodynamically stable unlike their electronic structure of oxygen-terminated zigzag graphene nanoribbons: a hybrid density functional theory study.

theoretical study of a zigzag graphene Theoretical sciences unit and dst unit on nanoscience, jawaharlal nehru centre for advanced scientific research jakkur campus, bangalore 560064, india (received 9 october 2007 revised manuscript received 19 november 2007 published 29 february 2008) we have studied zigzag and armchair graphene. theoretical study of a zigzag graphene Theoretical sciences unit and dst unit on nanoscience, jawaharlal nehru centre for advanced scientific research jakkur campus, bangalore 560064, india (received 9 october 2007 revised manuscript received 19 november 2007 published 29 february 2008) we have studied zigzag and armchair graphene.
Theoretical study of a zigzag graphene
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