Magnetic Ordering in Porous Graphenes

Hatanaka, Masashi

doi:10.1021/jp306460m

Cited by 8 publications

(5 citation statements)

References 71 publications

(38 reference statements)

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“…Aside the discussed models, various other models could be considered such as g-C 3 N 4 that could be synthesized via bottom up approach and other porous two dimensional carbon allotropes. [128][129][130] 2. The separation performance of mentioned carbon materials might be improved by chemical modification/functionalization; possibilities could include heteroatoms functionalization, i.e.…”

Section: Perspectivesmentioning

confidence: 99%

Modelling carbon membranes for gas and isotope separation

Jiao

Hankel

et al. 2013

Phys. Chem. Chem. Phys.

103

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Molecular modelling has become a useful and widely applied tool to investigate separation and diffusion behavior of gas molecules through nano-porous low dimensional carbon materials, including quasi-1D carbon nanotubes and 2D graphene-like carbon allotropes. These simulations provide detailed, molecular level information about the carbon framework structure as well as dynamics and mechanistic insights, i.e. size sieving, quantum sieving, and chemical affinity sieving. In this perspective, we revisit recent advances in this field and summarize separation mechanisms for multicomponent systems from kinetic and equilibrium molecular simulations, elucidating also anomalous diffusion effects induced by the confining pore structure and outlining perspectives for future directions in this field.

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Section: Perspectivesmentioning

confidence: 99%

Modelling carbon membranes for gas and isotope separation

Jiao

Hankel

et al. 2013

Phys. Chem. Chem. Phys.

103

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“…Several approaches have been introduced to open up a band gap for graphene, including doping (transition metal-doping or BN-doping), grafting with functional groups, or making graphene nanoribbons directly. 13 Jiang et al synthesized porous frameworks based on aza-fused CMPs with pore size of 1.4 nm. Porous graphene refers to as graphene-like structures with nanometer-scale pores.…”

Section: Introductionmentioning

confidence: 99%

“…2D sheets of the CMPs can be categorized as ''porous graphenes''. 13 Jiang et al synthesized porous frameworks based on aza-fused CMPs with a pore size of 1.4 nm. This new 2D material possesses novel functions for potential applications as a super-capacitor in energy storage or in electric power supply.…”

Section: Introductionmentioning

confidence: 99%

Electronic and transport properties of porous graphene sheets and nanoribbons: benzo-CMPs and BN codoped derivatives

Yang

Zhang

et al. 2015

J. Mater. Chem. C

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†Electronic supplementary information (ESI) available: Schematic diagram of method shearing two dimensional porous graphene sheet into different kind of nanoribbons; PDOS of two-probe device of 3-Benzo-CMP, BN-3-Benzo-CMP and BN-p-3ZGNR(w=4) at 0.0 and 2.0 V bias voltage; I-V b curves of BN-p-3AGNR(w=2), BN-p-4AGNR(w=2), BN-p-5AGNR(w=2), BN-p-4ZGNR(w=4) and BN-p-5ZGNR(w=4).Abstract We investigate the electronic and electron transport properties of a series of 2D porous n-Benzo-CMPs (CMP refers to π-conjugated microporous polymers) sheets with different pore size n and their boron-nitride (BN) codoped derivatives, BN-n-Benzo-CMPs, as well as one-dimensional (1D) porous graphene nanoribbons (p-GNRs) tailored from n-Benzo-CMPs and BN-n-Benzo-CMPs using density-functional theory (DFT) and the non-equilibrium Green's function (NEGF) methods.We find that the n-Benzo-CMPs and BN-n-Benzo-CMPs (n = 3, 4, 5) sheets are all semiconductors with direct band gaps (0.57 -1.75 eV). Their band gap decreases with increasing the pore size n. In addition, the 1D armchair and zigzag P-GNRs tailored from 2D n-Benzo-CMPs and BN-n-Benzo-CMPs (n = 3, 4, 5) sheets are all semiconductor with the band gaps ranging from 0.19 to 2.0 eV. BN codoping, pore size (n), and the width of nanoribbons (w) can all be used to tune the band gap of either 2D porous graphenes or their corresponding 1D p-GNRs. Computed current-voltage (I-V b ) curves are consistent with the semiconducting properties and suggest that both BN-3-Benzo-CMP and BN-p-3ZGNR (w = 4) can be exploited for applications in low-dimensional electronics.

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“…[16][17][18][19][20] A 2D sheet of the CMPs can be categorized as "porous graphenes". 21 Recently, Jiang et al synthesized porous frameworks based on aza-fused CMPs with a pore size of 1.4 nm. They demonstrated novel functions of aza-fused CMPs for potential applications in supercapacitor energy storage and electric power supply.…”

Section: Introductionmentioning

confidence: 99%