Enumeration of cyclic polyazulenoids

Deng, Kecai

doi:10.1007/s10910-015-0569-4

Cited by 4 publications

(3 citation statements)

References 14 publications

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“…The primary building block of new materials is AK 29 , a fused aromatic macrocycle composed of six azulene units (Fig. 1 a).…”

Section: Resultsmentioning

confidence: 99%

Prediction of highly stable 2D carbon allotropes based on azulenoid kekulene

Zhang,

Pham,

Perepichka

et al. 2024

Nat Commun

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Despite enormous interest in two-dimensional (2D) carbon allotropes, discovering stable 2D carbon structures with practically useful electronic properties presents a significant challenge. Computational modeling in this work shows that fusing azulene-derived macrocycles – azulenoid kekulenes (AK) – into graphene leads to the most stable 2D carbon allotropes reported to date, excluding graphene. Density functional theory predicts that placing the AK units in appropriate relative positions in the graphene lattice opens the 0.54 eV electronic bandgap and leads to the appearance of the remarkable 0.80 eV secondary gap between conduction bands – a feature that is rare in 2D carbon allotropes but is known to enhance light absorption and emission in 3D semiconductors. Among porous AK structures, one material stands out as a stable narrow-multigap (0.36 and 0.56 eV) semiconductor with light charge carriers (me = 0.17 m0, mh = 0.19 m0), whereas its boron nitride analog is a wide-multigap (1.51 and 0.82 eV) semiconductor with light carriers (me = 0.39 m0, mh = 0.32 m0). The multigap engineering strategy proposed here can be applied to other carbon nanostructures creating novel 2D materials for electronic and optoelectronic applications.

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“…The primary building block of new materials is AK 29 , a fused aromatic macrocycle composed of six azulene units (Fig. 1 a).…”

Section: Resultsmentioning

confidence: 99%

Prediction of highly stable 2D carbon allotropes based on azulenoid kekulene

Zhang,

Pham,

Perepichka

et al. 2024

Nat Commun

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show abstract

“…The primary building block of new materials is azulenoid kekulene (AK) [25], a fused aromatic macrocycle composed of six azulene units (Fig. 1a).…”

Section: Materials Designmentioning

confidence: 99%

Highly Stable Two-Dimensional Carbon Allotropes Based on Azulenoid Kekulene

Khaliullin,

Zhang,

Pham

et al. 2023

Preprint

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Despite enormous interest in 2D carbon allotropes, discovering stable 2D carbon structures with practically useful electronic properties presents a significant challenge. This work shows that fusing azulene-derived macrocycles - azulenoid kekulenes (AK) - into graphene leads to the most stable 2D carbon allotropes reported to date, excluding graphene. DFT modeling predicts that placing the AK units in appropriate relative positions in the graphene lattice opens the 0.54eV electronic bandgap and leads to the appearance of the remarkable 0.80eV secondary gap between conduction bands - a feature that is exceedingly rare in 2D carbon allotropes but is known to enhance light absorption and emission in 3D semiconductors. Among porous AK structures, one material stands out as a stable narrow-multigap (0.36 and 0.56eV) semiconductor with light charge carriers (me = 0.17 m0, mh = 0.19 m0), whereas its boron nitride analog is a wide-multigap (1.51 and 0.82eV) semiconductor with mobile carriers (me = 0.39 m0, mh = 0.32 m0). The multigap engineering strategy proposed here can be applied to other carbon nanostructures creating novel 2D materials for electronic and optoelectronic applications.

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“…An explicit expression of the counting formula for some hexagonal annuli of the belt-type and Möbius-type was derived in [48]. Certain families of cyclic polyazulenoids consisting of five-and seven-membered rings were enumerated in [49,50].…”

Section: Classes Of Annulimentioning

confidence: 99%

Enumeration of Pentahexagonal Annuli in the Plane

Dobrynin

Rosenfeld

2019

Mathematics

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Pentahexagonal annuli are closed chains consisting of regular pentagons and hexagons. Such configurations can be easily recognized in various complex designs, in particular, in molecular carbon constructions. Results of computer enumeration of annuli without overlapping on the plane are presented for up to 18 pentagons and hexagons. We determine how many annuli have certain properties for a fixed number of pentagons. In particular, we consider symmetry, pentagon separation (the least ring-distance between pentagons), uniformity of pentagon distribution, and pentagonal thickness (the size of maximal connected part of pentagons) of annuli. Pictures of all annuli with the number of pentagons and hexagons up to 17 are presented (more than 1300 diagrams).

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Enumeration of cyclic polyazulenoids

Cited by 4 publications

References 14 publications

Prediction of highly stable 2D carbon allotropes based on azulenoid kekulene

Prediction of highly stable 2D carbon allotropes based on azulenoid kekulene

Highly Stable Two-Dimensional Carbon Allotropes Based on Azulenoid Kekulene

Enumeration of Pentahexagonal Annuli in the Plane

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