Raman Spectra and Corresponding Strain Effects in Graphyne and Graphdiyne

Zhang, Shuqing; Wang, Jinying; Li, Zhenzhu; Zhao, Ruiqi; Tong, Lianming; Zhang, Jin; Liu, Zhongfan

doi:10.1021/acs.jpcc.5b12388

Cited by 133 publications

(109 citation statements)

References 61 publications

(106 reference statements)

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“…These spectra can be taken as a reference for the investigation of confined systems and for the interpretation of experimental measurements. Indeed, in a recent work [48], Raman spectroscopy has been applied to characterize GDY grown on graphene, obtaining a nice agreement with previous calculations [27]. 4.…”

Section: Discussionsupporting

confidence: 76%

“…the Raman and IR spectra of 2D-GDY computed by DFT are reported in Figure 4. Our calculations provide a pattern of the Raman spectrum which is similar to the one determined by Zhang et al adopting LDA and plane wave pseudopotential method [27]. The labels used in Figure 4 to identify the different Raman lines have been chosen analyzing the related vibrational eigenvectors, to suggest possible correlations with the vibrational transitions of related materials (e.g., G and D Raman lines of graphene).…”

Section: Vibrational Spectra and Optically Active Phonons Of 2d γ-Gdymentioning

confidence: 56%

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Raman and IR spectra of graphdiyne nanoribbons

Serafini

Milani

Tommasini

et al. 2020

Phys. Rev. Materials

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γ-graphdiyne is a 2D carbon structure beyond graphene: it is formed by sp and sp 2 carbon atoms organized as hexagonal rings connected by linear links, and it is predicted to be a semiconductor. The lateral confinement of γ-graphdiyne nanoribbons significantly affects the electronic and vibrational properties. By means of periodic Density Functional Theory (DFT) calculations we here investigate the electronic band structure, the Raman and IR spectra of γ-graphdiyne 2D crystal and related nanoribbons. We discuss the effect of the functional and basis set on the evaluation of the band gap, highlighting the reliability of hybrid functionals. By joining DFT calculations with a symmetry analysis, we assign in detail the IR and Raman spectra of γ-graphdiyne. On this basis we show the modulation of the gap in nanoribbons of increasing width and different edges (armchair, zigzag). We assess how confinement affects the Raman and IR spectra by comparing vibrational modes with phonons of the parent 2D crystal. Our symmetry-based classification allows identifying the marker bands sensitive to the edge structure and lateral confinement of nanoribbons of increasing width. These results show the effectiveness of vibrational spectroscopy for the characterization of such nanostructures.

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Section: Discussionsupporting

confidence: 76%

Section: Vibrational Spectra and Optically Active Phonons Of 2d γ-Gdymentioning

confidence: 56%

Raman and IR spectra of graphdiyne nanoribbons

Serafini

Milani

Tommasini

et al. 2020

Phys. Rev. Materials

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show abstract

“…In addition, the peak at 2175 cm −1 is attributed to the CC stretching mode in conjugated diyne, revealing the conversion of monomers to graphdiyne through the coupling reaction and confirming the successful synthesis of graphdiyne. [27,33] The morphology of the as-prepared graphdiyne powder was characterized by scanning electron microscopy (SEM). As shown in Figure 1b and Figure S2 (Supporting Information), the graphdiyne powder exhibits a plate-like morphology with a thickness of ≈700 nm.…”

mentioning

confidence: 99%

Graphdiyne Filter for Decontaminating Lead‐Ion‐Polluted Water

Liu

Zhou

Gao

et al. 2017

Adv Elect Materials

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into the environment is essential. Various techniques have been applied to eliminate heavy metals, such as chemical precipitation, [1,2] ion exchange, [3,4] adsorption, [5] electrochemical treatment, [6] and membrane filtration. [7] Among these methods, adsorption is considered to be an effective and widely used strategy with numerous advantages, such as generality, high efficiency, relatively low cost, and possible regeneration of the adsorbent. Adsorption is realized through van der Waals forces, electrostatic attraction, ion exchange, or chemical binding between metal ions and adsorbents. Much effort has been made to develop new adsorbents and improve the performance of existing adsorbents. Recently, carbon materials, such as active carbons, [8] graphene, [9] and carbon nanotubes, [10] have been regarded as promising candidates for the adsorption of heavy metal ions due to their high specific surface areas and strong interactions with metal ions. The adsorption capacity of these carbon materials toward metal ions can be significantly increased through oxidation. [11,12] Graphdiyne is a new 2D carbon material that is composed of sp-and sp 2 -hybridized carbon atoms. [13,14] This material has attracted great attention due to its impressive properties, such as high carrier mobility, [15] high nonlinear optical susceptibility, [16] low thermal conductivity, [17] and uniformly distributed pores, which are defined by the atomic structure of graphdiyne. Graphdiyne has been proposed as a promising material for application in electronic devices, energy storage, [18] gas separation, [19,20] metal-free catalysis, [21] water purification, [22,23] etc. A number of studies have examined the synthesis of this material, and graphdiyne with different morphologies [24][25][26][27] and oligomeric subunits of graphdiyne [13,28] have been achieved. Various applications of these materials have been demonstrated by taking advantage of the electrical conductivity, holetransport properties, and morphological characteristics of graphdiyne. [29][30][31][32] The acetylenic links in graphdiyne strongly interact with metal ions (Figure 1a), which can be utilized to adsorb metal ions from water. This material shows a different manner of adsorption than that of carbon adsorbents examined in previous work, in which oxygen-containing groups are generally regarded as the adsorption sites. Herein, we present the almost complete removal of lead ions from water by using a The decontamination of water polluted with heavy metal ions is of worldwide concern. Among various treatment approaches to remove metal ions from water, adsorption is regarded as an efficient method, and a variety of materials have been applied as adsorbents for the removal of metal ions from polluted water. Recently, carbon nanomaterials have been examined as alternative adsorbents due to their high specific surface areas, high removal efficiency, and strong interactions with metal ions. Graphdiyne, a new kind of carbon allotrope composed of sp-and sp 2 -hybridized carbon atoms...

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“…Also, second‐order vibration modes were identified at 2667 cm −1 like 2D band related to the number of graphitic layers and the electronic configuration over the structure, in this case, the position of the 2D band shifted to the left could be related to a high electron concentration at the surface‐ The D+D’ band at 2896 cm −1 is related to a dispersion effect due to high defects formation . A signal in 2133 cm −1 lightly visible could be related to the formation of graphynes type structures or alternated carbon‐nitrogen lineal chains with C≡N bonds, possibly formed as a consequence due to the decomposition mechanism of pyridine. A deconvolution using Lorentz curves was developed over the D and G section using four peaks (figure d, Table SI2) where the formation of a D* and a D** overtones are related to the influence of sp 3 C−C of amorphous carbon (1224 cm −1 ) and the C−H influence over the edge of graphitic layers (1496 cm −1 ) .…”

Section: Resultsmentioning

confidence: 99%

Furan and Pyran Functional Groups Driven the Surface of Nitrogen‐Doped Nanofiber Sponges

et al. 2020

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Highly surface oxidized, nitrogen‐doped, and nitrogen functionalized carbon nanotube sponge (N‐CFS) were produced at 1020 °C using two sprayers approach in an aerosol‐assisted chemical vapor deposition (AACVD) experiment. The structure of N‐CFS consisted of entangled and corrugated carbon nanofibers of ∼200 nm diameter, also showing junctions and knots. TEM characterizations revealed that the carbon nanofiber exhibits stacked graphitic layers in a transversal way with positive curvature. Superficial chemical analysis by XPS showed that the N‐CFSs contain an atomic concentration of oxygen and nitrogen of 9.2% and 2.9%, respectively. The high‐resolution XPS scans deconvolution‐analysis revealed high percentages for C−O bonds, pyrrolic nitrogen doping, NH3 functionalization, and Si−C interactions. The cyclic voltammetry measurements did not display a redox process despite the high oxygen concentration at the surface. Hydrophobic functional groups containing C−O bonds do not participate in a redox process (furan, pyran, epoxy, methoxy, ethoxy, among others) could mostly determine the electroactivity of N‐CFS. Based on density functional theory calculations, we determine that the furans transfer a high amount of electron and promote a positive curvature in thin carbon nanotubes. Graphitic materials with furans, pyrans, and epoxy functional groups could be used as an anode in lithium‐ion batteries.

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Raman Spectra and Corresponding Strain Effects in Graphyne and Graphdiyne

Cited by 133 publications

References 61 publications

Raman and IR spectra of graphdiyne nanoribbons

Raman and IR spectra of graphdiyne nanoribbons

Graphdiyne Filter for Decontaminating Lead‐Ion‐Polluted Water

Furan and Pyran Functional Groups Driven the Surface of Nitrogen‐Doped Nanofiber Sponges

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