Novel hollow all-carbon structures

Sundholm, Dage; Wirz, Lukas N.; Schwerdtfeger, Peter

doi:10.1039/c5nr04370k

Cited by 30 publications

(23 citation statements)

References 60 publications

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“…Further surface modification of fullerenes by the so‐called molecular surgical method allows generating an open hole with the capability to including guest species, before the enclosure of the cavity. A similar structure has been proposed by Sundholm, on the basis of Gaudi's architecture motifs, displaying an interesting cavernous structure with six open faces involving 72‐ π electrons coined as Gaudiene ( O h ‐C 72 ). Despite the sizable cavities, it exhibits a spherical aromatic character given by the characterization of the magnetic response upon an external field from different orientations and follows a favorable electron count fulfilling the Hirsch's 2( N + 1) rule for spherical aromatic species with N = 5 …”

Section: Introductionsupporting

confidence: 58%

Aromatic character of O_h‐C₂₄N₂₄. A cavernous nitride fullerene bearing N₄‐macrocycle motifs

Charistos

Jin

Muñoz-Castro

2019

Int J of Quantum Chemistry

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Spherical fullerenes offer noteworthy structures usually involving six-and fivemembered faces, with application in technological issues. In this sense, cavernous spherical-like structures bearing larger holes provide interesting examples for further understanding of structure-properties relationship. Here, we explored the magnetic response of a proposed cavernous nitride fullerene, C 24 N 24 , which has a O h -symmetry with six N 4 -macrocyclic and eight 1,3,5-triazine faces displaying 48-π electrons. C 24 N 24 exhibits a local aromatic behavior owing to the contrasting antiaromatic response of the N 4 -macrocyclic faces and the aromatic character of the 1,3,5-triazine faces. Thus, the overall structure is ascribed as a local aromatic species, where the triazine faces exhibit the characteristic shielding cone for aromatic rings. Furthermore, the constructive combination of local shielding cones in C 24 N 24 delivers a related shielding-cone response, as expected for a perfect aromatic cage. Hence, the local aromatic/nonaromatic/antiaromatic sections exhibit an additive or subtractive interaction, leading to a characteristic response inherent to the nature of the spherical cage. We expect that further study of the interplay between different aromatic and antiaromatic faces in fullerene-like cages can deliver interesting pseudo-aromatic or pseudo-antiaromatic spherical species. K E Y W O R D S aromaticity, cavernous, fullerene, magnetic fields | INTRODUCTIONFollowing the seminal discovery of buckminsterfullerene, [1][2][3] the field of related spherical structures has attracted interest from scientific community, resulting in an extensive and continuous growth of practical interdisciplinary applications with technological concerns. [4][5][6][7][8][9] C 60 , a spherical cage belonging to the icosahedral point group with sixty chemically equivalent sp 2 carbon atoms, provides a hollow structure with a high surface area, which is desirable for applications in lithium-ion batteries, [10][11][12] catalyst supports, [13,14] hydrogen storage, [15] solar cells, [16] and drug and gene delivery [5] , among others.Further surface modification of fullerenes by the so-called molecular surgical method [17][18][19] allows generating an open hole with the capability to including guest species, before the enclosure of the cavity. A similar structure has been proposed by Sundholm, [20,21] on the basis of Gaudi's architecture motifs, displaying an interesting cavernous structure with six open faces involving 72-π electrons coined as Gaudiene (O h -C 72 ).Despite the sizable cavities, it exhibits a spherical aromatic character given by the characterization of the magnetic response upon an external field from different orientations and follows a favorable electron count fulfilling the Hirsch's 2(N + 1) [2] rule for spherical aromatic species with N = 5. [22][23][24][25]

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Section: Introductionsupporting

confidence: 58%

Aromatic character of O_h‐C₂₄N₂₄. A cavernous nitride fullerene bearing N₄‐macrocycle motifs

Charistos

Jin

Muñoz-Castro

2019

Int J of Quantum Chemistry

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“…In 2010, Hirsch proposed that the existence of various carbon allotropes with different properties make this period "The era of carbon allotropes". 13 In addition to these synthesized elusive carbon allotrope, some other carbon allotropes, such as zero-dimensional (0D) graphyne cage with sp + sp 2 carbon atoms, 14 2D Tgraphene containing carbon tetrarings, 15 3D sp + sp 3 -ynediamond 16,17 have been theoretically proposed and waiting to be realized. The one-dimensional (1D) carbyne with only sp-hybridized carbon atoms, predicted in 1885 was firstly synthesized in 2010.…”

Section: Introductionmentioning

confidence: 99%

Trigraphene and its Derivates: A Novel Carbon Allotrope

Kang

Yuan

et al. 2018

Bulletin Korean Chem Soc

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A new family of all-carbon structures is proposed via substituting the sp 2 carbon atom in graphene and graphyne with carbon trigons. Owing to the existence of carbon trigons, these porous carbon allotropes are named as trigraphene and trigraphyne. The calculations of geometrical, vibrational, and energetic properties by density functional theory reveal that all these structures are metastable and dynamically stable. It is further disclosed from the electronic band structures that trigraphene and α-trigraphyne are metal, while β-trigraphyne and γ-trigraphyne are semiconductor with indirect band gaps of 0.33 and 0.52 eV, respectively. Our results suggest a strategy to design new carbon materials with desired properties, and these all-carbon materials would have many interesting applications once obtained.

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“…Moreover, we nd B-N and C-C bond lengths which are slightly smaller than those found for a-graphyne and a-BNyne in ref. 29 and 51. These subtle differences may be caused by different soware performance or parameter setting.…”

Section: Resultsmentioning

confidence: 99%

“…Theoretically, these structures are formed by the combination of carbon hexagons with polyyne-like carbon linear chains (.-C^C-C^C-.). 29 Although graphyne sheets have not yet been synthesized, small graphyne akes have already been successfully obtained. [30][31][32][33] In addition, large area lms of graphdiyne, a related material, were produce on a copper substrate via a cross-coupling reaction by Li et al 34 The sp and sp 2 carbon atoms can be combined in various ways, and so far four graphyne types have been investigated, namely a-, b-, g-, and 6, 6, 12-.…”

Section: Introductionmentioning

confidence: 99%

Electronic and optical properties of B_xC_yN_z hybrid α-graphynes

et al. 2019

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Hybrid two-dimensional (2D) materials composed of carbon, boron, and nitrogen constitute a hot topic of research, as their flexible composition allows for tunable properties. However, while graphene-like hybrid lattices have been well characterized, systematic investigations are lacking for various 2D materials. Hence, in the present contribution, we employ first-principles calculations to investigate the structural, electronic and optical properties of what we call B x C y N z hybrid a-graphynes. We considered eleven structures with stoichiometry BC 2 N and varied atomic arrangements. We calculated the formation energy for each arrangement, and determined that it is low (high) when the number of boron-carbon and nitrogencarbon bonds is low (high). We found that the formation energy of many our structures compared favorably with a previous literature proposal. Regarding the electronic properties, we found that the investigated structures are semiconducting, with band gaps ranging from 0.02 to 2.00 eV. Moreover, we determined that most of the B x C y N z hybrid a-graphynes proposed here strongly absorb infrared light, and so could potentially find applications in optoelectronic devices such as heat sensors and infrared filters.Additional applications proposed for graphynes include: energy storage, 38 use as battery anodes, 39 gas separation, 40 and water desalination. 41 Boron nitride analogues of the a-, b-, g-, and 6, 6, 12-graphynes have also been investigated. [42][43][44] These structures, termed BNynes, are formed by the combination of BN hexagonal rings with BN linear chains (. -B^N-B^N-.). First-Fig. 1 Illustration of the optimized B x C y N z hybrid a-graphynes with different atomic arrangements.This journal is Fig. 8 Optimized B-C-N hybrid a-graphyne nanoribbon with armchair edge. The calculated band structure and the projected density of states (PDOS) are also shown. The Fermi energy E f is indicated by the horizontal dotted line.This journal is

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Novel hollow all-carbon structures

Cited by 30 publications

References 60 publications

Aromatic character of O_h‐C₂₄N₂₄. A cavernous nitride fullerene bearing N₄‐macrocycle motifs

Aromatic character of O_h‐C₂₄N₂₄. A cavernous nitride fullerene bearing N₄‐macrocycle motifs

Trigraphene and its Derivates: A Novel Carbon Allotrope

Electronic and optical properties of B_xC_yN_z hybrid α-graphynes

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Novel hollow all-carbon structures

Cited by 30 publications

References 60 publications

Aromatic character of Oh‐C24N24. A cavernous nitride fullerene bearing N4‐macrocycle motifs

Aromatic character of Oh‐C24N24. A cavernous nitride fullerene bearing N4‐macrocycle motifs

Trigraphene and its Derivates: A Novel Carbon Allotrope

Electronic and optical properties of BxCyNz hybrid α-graphynes

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Aromatic character of O_h‐C₂₄N₂₄. A cavernous nitride fullerene bearing N₄‐macrocycle motifs

Aromatic character of O_h‐C₂₄N₂₄. A cavernous nitride fullerene bearing N₄‐macrocycle motifs

Electronic and optical properties of B_xC_yN_z hybrid α-graphynes