Half-metallic graphene nanodots: A comprehensive first-principles theoretical study

Hod, Oded; Barone, Verónica; Scuseria, Gustavo E.

doi:10.1103/physrevb.77.035411

Cited by 309 publications

(316 citation statements)

References 52 publications

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“…This conclusion is in striking difference from the case of ZZ-GNRs, where the ground electronic state was found to have an AFM spin ordering regardless of the dimensions of the ribbon. [19][20][21][22][23][24][25][26]28,29,42,[45][46][47][48][49][50][51][52] Interestingly, contradicting results have been reported in the literature, 33 indicating that the ground state of unpassivated zigzag CNTs has a low-spin AFM ordering even for nanotubes that have earlier been considered to present a high-spin ferromagnetically ordered ground state. 32 In light of the considerable progress that has been made in the synthesis and fabrication of ultra-short [60][61][62][63][64] and open ended 65 CNTs and ultra-narrow GNRs, [66][67][68][69] it is desirable to obtain a full understanding of their electronic properties.…”

Section: Introductionmentioning

confidence: 93%

Half-Metallic Zigzag Carbon Nanotube Dots

Hod

Scuseria

2008

ACS Nano

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A comprehensive first-principles theoretical study of the electronic properties and half-metallic nature of finite zigzag carbon nanotubes is presented. Unlike previous reports, we find that all nanotubes studied present a spin-polarized ground state, where opposite spins are localized at the two zigzag edges in a long-range antifferomagnetic configuration. Relative stability analysis of the different spin states indicate that, for the shorter segments, spin-ordering should be present even at room temperature. The energy gap between the highest occupied and the lowest unoccupied molecular orbitals of the finite systems is found to be inversely proportional to the nanotubes segments length, suggesting a route to control their electronic properties. Similar to the case of zigzag graphene nanoribbons, half-metallic behavior is obtained under the influence of an external axial electric field.

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Section: Introductionmentioning

confidence: 93%

Half-Metallic Zigzag Carbon Nanotube Dots

Hod

Scuseria

2008

ACS Nano

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“…23,24 Magnetic ground states were also found for other graphene nanostructures. [25][26][27][28][29] In singlehydrogen-terminated armchair ribbons, however, this phenomena is absent. Despite the broad range of production techniques for graphene ribbons 10,11,17,[30][31][32][33][34][35][36][37][38][39][40][41] real control over the edge geometry and termination in them has not been achieved yet, and no atomic characterization either.…”

Section: Introductionmentioning

confidence: 99%

Clar’s Theory, π-Electron Distribution, and Geometry of Graphene Nanoribbons

et al. 2010

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We show that Clar's theory of the aromatic sextet is a simple and powerful tool to predict the stability, the π-electron distribution, the geometry, the electronic/magnetic structure of graphene nanoribbons with different hydrogen edge terminations. We use density functional theory to obtain the equilibrium atomic positions, simulated scanning tunneling microscopy (STM) images, edge energies, band gaps, and edge-induced strains of graphene ribbons that we analyze in terms of Clar formulas. Based on their Clar representation, we propose a classification scheme for graphene ribbons that groups configurations with similar bond length alternations, STM patterns, and Raman spectra. Our simulations show how STM images and Raman spectra can be used to identify the type of edge termination.

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“…21 We have already shown 15 (MOs) and to prevent the presence of localized magnetic states. 23 The functionalizations treated here comprise both -NH 2 groups, which induce an upshift of the gap region with respect to the hydrogenated counterpart, and -COCH 3 groups and F atoms, which on the contrary downshift the gap region, according to Figure 1. The synthesis of fluorine substituted graphene molecules 24,25 as well as functionalized with -NH 2 7 and ketone-based 6,8 groups is well known and has been experimentally demonstrated.…”

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Optical Properties and Charge-Transfer Excitations in Edge-Functionalized All-Graphene Nanojunctions

Cocchi

Prezzi

Ruini

et al. 2011

J. Phys. Chem. Lett.

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We investigate the optical properties of edge-fiinctionalized graphene nanosystems, focusing on the formation of junctions and charge-transfer excitons. We consider a class of graphene structures that combine the main electronic features of graphene with the wide tunability of large polycyclic aromatic hydrocarbons. By investigating prototypical ribbon-like systems, we show that, upon convenient choice of functional groups, low-energy excitations with remarkable charge-transfer character and large oscillator strength are obtained. These properties can be further modulated through an appropriate width variation, thus spanning a wide range in the low-energy region of the UV-vis spectra. Our results are relevant in view of designing all-graphene optoelectronic nanodevices, which take advantage of the versatility of molecular functionalization, together with the stability and the electronic properties of graphene nanostructures

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Half-metallic graphene nanodots: A comprehensive first-principles theoretical study

Cited by 309 publications

References 52 publications

Half-Metallic Zigzag Carbon Nanotube Dots

Half-Metallic Zigzag Carbon Nanotube Dots

Clar’s Theory, π-Electron Distribution, and Geometry of Graphene Nanoribbons

Optical Properties and Charge-Transfer Excitations in Edge-Functionalized All-Graphene Nanojunctions

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