Electronic and Structural Properties of Two-Dimensional Carbon Nitride Graphenes

Deifallah, Malek; McMillan, Paul F.; Corà, Furio

doi:10.1021/jp711483t

Cited by 375 publications

(313 citation statements)

References 27 publications

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“…It was found to be 118. 21. These values were incorporated into the force field structures under retention of the torsion angles in order to generate structure models for the evaluation of the CP build-up curves.…”

Section: Resultsmentioning

confidence: 99%

Tackling the stacking disorder of melon—structure elucidation in a semicrystalline material

Seyfarth

Lotsch

et al. 2010

Phys. Chem. Chem. Phys.

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In this work we tackle the stacking disorder of melon, a layered carbon imide amide polymer with the ideal composition (C 6 N 7 (NH)(NH 2 )). Although its existence has been postulated since 1834 the structure of individual melon layers could only recently be solved via electron diffraction and high-resolution 15 respectively. Furthermore, the homogeneity of the material under examination was investigated exploiting 15 N spin-diffusion. Based on force field methods 256 structure models with varying lateral arrangements between neighboring layers were created. For each model the M 2 were calculated allowing them to be ranked by comparing calculated and measured M 2 as well as via their force field energies. This allows the creation of markedly structured hypersurfaces with two distinctly favored shift vectors for the displacement of neighboring layers.

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Section: Resultsmentioning

confidence: 99%

Tackling the stacking disorder of melon—structure elucidation in a semicrystalline material

Seyfarth

Lotsch

et al. 2010

Phys. Chem. Chem. Phys.

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“…[36,37] Furthermore,o ur bindinge nergy values (Table 1a nd Te xt S1) [8,9] showt hat Ca toms bind strongly at Ba nd Ns ites of h-BN. Furthermore, the binding energy values (> 9eV) are higher than the cohesive energy of Cb ulk (7.39 eV), [70,71] thus minimising the possibility of cluster formation.…”

Section: Energetic Stabilitymentioning

confidence: 99%

Ferromagnetism and Half‐Metallicity in a High‐Band‐Gap Hexagonal Boron Nitride System

Choudhuri

Pathak

2017

ChemPhysChem

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Metal‐free half‐metallicity is the subject of intense research in the field of spintronics devices. Using density functional theoretical calculations, atom‐thin hexagonal boron nitride (h‐BN)‐based systems are studied for possible spintronics applications. Ferromagnetism is observed in patterned C‐doped h‐BN systems. Interestingly, such a patterned C‐doped h‐BN exhibits half‐metallicity with a Curie temperature of approximately 324 K at a particular C‐doping concentration. It shows half‐metallicity more than metal‐free systems studied to date. Thus, such a BN‐based system can be used to achieve a 100 % spin‐polarised current at the Fermi level. Furthermore, this C‐doped system shows excellent dynamical, thermal, and mechanical properties. Therefore, a stable metal‐free planar ferromagnetic half‐metallic h‐BN‐based system is proposed for use in room‐temperature spintronics devices.

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“…31,32 These materials are porous, low-density, hard, chemically inert, biocompatible structures, 33 with unusual optical and electronic properties. 28,29,34,35 These properties can be, in principle, exploited in a large class of technological applications.…”

Section: Introductionmentioning

confidence: 99%

Mechanical and structural properties of graphene-like carbon nitride sheets

et al. 2016

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Carbon nitride-based nanostructures have attracted special attention (from theory and experiments) due to their remarkable electromechanical properties. In this work we have investigated the mechanical properties of some graphene-like carbon nitride membranes through fully atomistic reactive molecular dynamics simulations. We have analyzed three different structures of these CN families, the so-called graphene-based g-CN, triazine-based g-C 3 N 4 and * To whom correspondence should be addressed †1 1 heptazine-based g-C 3 N 4 . The stretching dynamics of these membranes was studied for deformations along their two main axes and at three different temperatures: 10K, 300K and 600K.We show that g − CN membranes have the lowest ultimate fracture strain value, followed by heptazine-based and triazine-based ones, respectively. This behavior can be explained in terms of their differences in terms of density values, topologies and types of chemical bonds. The dependency of the fracture patterns on the stretching directions is also discussed.

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Electronic and Structural Properties of Two-Dimensional Carbon Nitride Graphenes

Cited by 375 publications

References 27 publications

Tackling the stacking disorder of melon—structure elucidation in a semicrystalline material

Tackling the stacking disorder of melon—structure elucidation in a semicrystalline material

Ferromagnetism and Half‐Metallicity in a High‐Band‐Gap Hexagonal Boron Nitride System

Mechanical and structural properties of graphene-like carbon nitride sheets

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