Relative stability of hexagonal and planar structures of hypothetical<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">C</mml:mi></mml:mrow><mml:mrow><mml:mn>3</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math><mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">N</mml:mi></mml:mrow><mml:mrow><mml:mn>4</mml:mn></mml:mrow></mml:msub></mml:mrow><

Ortega, J. Enrique; Sankey, Otto F.

doi:10.1103/physrevb.51.2624

Cited by 152 publications

(67 citation statements)

References 17 publications

Supporting

Mentioning

Contrasting

Unclassified

Order By: Relevance

“…The first one at 164-169 ppm is characteristic for CN 2 (NH 2 ) carbon atom ; the second one at 155-157 ppm is relative to CN 3 groups [43,[45][46]. As ever mentioned, in the case of an ideal stoichiometric hexagonal graphitic C 3 N 4 material, the 13 C MAS NMR spectrum is expected to present a single signal around 150 ppm (CN 3 group). However, the presence of C 3 N 3 voids in the material involving a protonation of the bridging nitrogen (Triazine model), a second signal can be expected at 164-167 ppm (as observed in melamine [36,45]).…”

Section: Discussion On Relations Between Structure and Crystallinitymentioning

confidence: 90%

“…In this way, NMR spectra have been widely recorded [35,37,43,[45][46] or predicted via ab initio calculations [47]. In the Heptazine-based model, the 13 C MAS NMR spectra are expected to present two signal groups. The first one at 164-169 ppm is characteristic for CN 2 (NH 2 ) carbon atom ; the second one at 155-157 ppm is relative to CN 3 groups [43,[45][46].…”

Section: Discussion On Relations Between Structure and Crystallinitymentioning

confidence: 99%

“…The spectra were fitted using the AVANTAGE program provided by THERMOFISHER SCIENTIFIC. 13 C CPMAS NMR spectrum of raw-sample powder was recorded using a Bruker Avance 300 MHz spectrometer under a 7.0 T magnetic field with a magic angle rotation at 10 KHz. …”

Section: Modification Of the Chemical Compositionmentioning

confidence: 99%

“…In this way, graphitic (2D) carbon nitrides can be considered as adequate candidates. Various 2D forms were theoretically suggested with either hexagonal or orthorhombic cells and different stackings of the graphene planes [4,7,[12][13]. In these materials carbon is fully involved in C 3 N 3 heterocycles, these triazine rings being bridged one to another by N-C bonds.…”

Section: Introductionmentioning

confidence: 99%

See 3 more Smart Citations

Modulation of the crystallinity of hydrogenated nitrogen-rich graphitic carbon nitrides

Foy

Demazeau

Florian

et al. 2009

Journal of Solid State Chemistry

View full text Add to dashboard Cite

An hydrogenated nitrogen-rich graphitic carbon nitride, structurally related to the theoretical graphitic phase of C 3 N 4 , has been synthesized in a bulk wellcrystallized form. This new material was prepared by thermal decomposition of thiosemicarbazide up to 600°C at ambient pressure under nitrogen flow. Its composition was determined by elemental combustion analysis. Powder X-ray diffraction, infrared spectroscopy, thermogravimetric analysis, X-ray photoelectron spectroscopy and C 13MAS NMR characterizations were performed. This material can be schematically described with a two-dimensional framework and a composition close to C 3 N 4.17 H 1.12 . In this nitrogen-rich material, C 3 N 3 voids are fully occupied by water molecules which are strongly trapped into the material. A loss of crystallinity associated with a modification of the thermal behaviour is observed when the amount of trapped molecules decreases in the graphitic material, order being damaged both between and in the graphitic planes.

show abstract

Section: Discussion On Relations Between Structure and Crystallinitymentioning

confidence: 90%

Section: Discussion On Relations Between Structure and Crystallinitymentioning

confidence: 99%

Section: Modification Of the Chemical Compositionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 2 more Smart Citations

Modulation of the crystallinity of hydrogenated nitrogen-rich graphitic carbon nitrides

Foy

Demazeau

Florian

et al. 2009

Journal of Solid State Chemistry

View full text Add to dashboard Cite

show abstract

“…[6][7][8][9][10][11][12][13][14][15][16][17][18][19] A hypothetical material, C 3 N 4 may have rather smaller bulk modulus than that of diamond as proposed by rst-principles calculations. 20,21 These outcomes have inspired theoretical calculations [22][23][24][25][26] and experimental efforts to synthesize and distinguish this compound. [27][28][29][30][31][32][33][34][35][36][37][38] From the synthesis of amorphous C-N lms, 30,32,36 small crystallites have been discovered in some of these lms.…”

Section: Introductionmentioning

confidence: 99%

Linear and nonlinear optical properties for AA and AB stacking of carbon nitride polymorph (C₃N₄)

2014

View full text Add to dashboard Cite

The linear and nonlinear optical susceptibilities of AA and AB stacking of the carbon nitride polymorph were calculated using the all electron full potential linear augmented plane wave method based on density functional theory. The complex part of the dielectric function is calculated using the recently modified Becke and Johnson (mBJ) approximation which gives a better optical gap in comparison to the Ceperley-Alder (CA) local density approximation, the Perdew-Burke-Ernzerhof generalized gradient approximation, and the Engel-Vosko generalized gradient approximation. The complex dielectric function and other optical constants like refractive index, absorption coefficient, reflectivity and energy loss function are calculated and discussed in detail. The calculated uniaxial anisotropy (À1.06 and À1.04)gives a maximum value of birefringence (À0.89 and À0.87) which increases the suitability of both AA and AB stacking for a large second harmonic generation. The calculated second order susceptibility tensor components |c 333 (u)| at the static limit are calculated to be (1.6 Â 10 À30 esu and 9.6 Â 10 À30 esu) respectively.

show abstract

Post-annealing effect in reactive r.f.-magnetron-sputtered carbon nitride thin films

Chen

Lin

et al. 1999

Surf. Interface Anal.

View full text Add to dashboard Cite

Thin films of CNx were deposited by reactive r.f.‐magnetron sputtering on Si(100) substrates. The effect of annealing temperatures on the structural properties of the films has been studied by Fourier transform infrared (FTIR) spectroscopy, x‐ray photoelectron spectroscopy (XPS) and transmission electron microscopy (TEM). Both FTIR and XPS results show that the population of the CN phase decreases upon annealing in a vacuum. The XPS N 1s peaks indicate the component due to the CN bond to be significantly weaker than the others. An increase of the annealing temperature leads to a more prominent peak corresponding to the CN phase in the FTIR absorption spectra. These results suggest a substantial decrease of the weakly bound nitrogen and carbon dangling bonds. Electron diffraction measurements reveal the existence of polycrystalline C3N4 structures in films annealed at 700 °C in a vacuum. The XPS studies confirmed that these crystalline phases are composed exclusively of carbon and nitrogen. Copyright © 1999 John Wiley & Sons, Ltd.

show abstract

Relative stability of hexagonal and planar structures of hypotheticalC3N4<

Cited by 152 publications

References 17 publications

Modulation of the crystallinity of hydrogenated nitrogen-rich graphitic carbon nitrides

Modulation of the crystallinity of hydrogenated nitrogen-rich graphitic carbon nitrides

Linear and nonlinear optical properties for AA and AB stacking of carbon nitride polymorph (C₃N₄)

Post-annealing effect in reactive r.f.-magnetron-sputtered carbon nitride thin films

Contact Info

Product

Resources

About

Relative stability of hexagonal and planar structures of hypotheticalC3N4<

Cited by 152 publications

References 17 publications

Modulation of the crystallinity of hydrogenated nitrogen-rich graphitic carbon nitrides

Modulation of the crystallinity of hydrogenated nitrogen-rich graphitic carbon nitrides

Linear and nonlinear optical properties for AA and AB stacking of carbon nitride polymorph (C3N4)

Post-annealing effect in reactive r.f.-magnetron-sputtered carbon nitride thin films

Contact Info

Product

Resources

About

Linear and nonlinear optical properties for AA and AB stacking of carbon nitride polymorph (C₃N₄)