Graphynes: Advanced Carbon Materials with Layered Structure

Belenkov, E. A.; Brzhezinskaya, Maria; Mavrinskii, V. V.

doi:10.1002/9781119468455.ch42

Cited by 10 publications

(8 citation statements)

References 73 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Early theoretical studies on GY- and GDY-based systems were reported in 1987 and recently with modern computational methods to shed light on their properties. − These structures are a part of a larger family of two-dimensional π-conjugated covalent organic frameworks (COFs), showing the occurrence of Dirac cones, , flat bands, and tunable bands gap. Such phenomena observed in the electronic structure of COFs have been explained based on peculiar topological effects also in connection to their influence on the charge transport behavior. − …”

Section: Introductionmentioning

confidence: 99%

Designing All Graphdiyne Materials as Graphene Derivatives: Topologically Driven Modulation of Electronic Properties

et al. 2021

View full text Add to dashboard Cite

Designing new 2D systems with tunable properties is an important subject for science and technology. Starting from graphene, we developed an algorithm to systematically generate 2D carbon crystals belonging to the family of graphdiynes (GDYs) and having different structures and sp/sp 2 carbon ratios. We analyze how structural and topological effects can tune the relative stability and the electronic behavior, to propose a rationale for the development of new systems with tailored properties. A total of 26 structures have been generated, including the already known polymorphs such as α-, β-, and γ-GDY. Periodic density functional theory calculations have been employed to optimize the 2D crystal structures and to compute the total energy, the band structure, and the density of states. Relative energies with respect to graphene have been found to increase when the values of the carbon sp/sp 2 ratio increase, following however different trends based on the peculiar topologies present in the crystals. These topologies also influence the band structure, giving rise to semiconductors with a finite band gap, zero-gap semiconductors displaying Dirac cones, or metallic systems. The different trends allow identifying some topological effects as possible guidelines in the design of new 2D carbon materials beyond graphene.

show abstract

Section: Introductionmentioning

confidence: 99%

Designing All Graphdiyne Materials as Graphene Derivatives: Topologically Driven Modulation of Electronic Properties

et al. 2021

View full text Add to dashboard Cite

show abstract

“…Graphyne sp+sp 2 layers were built on the basis of two polymorphs of 5 -7 graphene by replacing carbon-carbon bonds with fragments of diatomic carbyne chains according to the method described in [10,13]. Fig.…”

Section: Calculation Methodsmentioning

confidence: 99%

“…The structure of such layered carbon nanostructures can theoretically be constructed on the basis of polymorphic varieties of graphene [6,10]. Earlier, we studied diamondlike bilayers and graphyne monolayers formed on the basis of the main polymorphic graphene varieties L 6 , L 4−8 , L 3−12 , and L 4−6−12 [6,8,10,13]. The stability of diamond-like and graphyne-like layers correlates well with the stability of graphene layer precursors.…”

Section: Introductionmentioning

confidence: 96%

“…It is necessary to investigate the possibility of the existence of diamond-like and carbyne-like carbon nanostructures consisting of sp 3 -and sp-hybridized atoms, respectively. The theoretical analysis performed earlier showed that the existence of diamond-like layers of sp 3 -hybridized atoms, as well as graphyne layers of sp+sp 2 atoms, is possible [6][7][8][9][10][11][12][13]. The structure of such layered carbon nanostructures can theoretically be constructed on the basis of polymorphic varieties of graphene [6,10].…”

Section: Introductionmentioning

confidence: 97%

“…The theoretical analysis performed earlier showed that the existence of diamond-like layers of sp 3 -hybridized atoms, as well as graphyne layers of sp+sp 2 atoms, is possible [6][7][8][9][10][11][12][13]. The structure of such layered carbon nanostructures can theoretically be constructed on the basis of polymorphic varieties of graphene [6,10]. Earlier, we studied diamondlike bilayers and graphyne monolayers formed on the basis of the main polymorphic graphene varieties L 6 , L 4−8 , L 3−12 , and L 4−6−12 [6,8,10,13].…”

Section: Introductionmentioning

confidence: 98%

See 2 more Smart Citations

Ab initio calculations of layered compounds consisting of sp3 or sp+sp2 hybridized carbon atoms

Belenkov¹,

Greshnyakov²,

Mavrinskii³

2021

Nanosystems: Phys. Chem. Math.

View full text Add to dashboard Cite

The density functional theory method was used to study new layered carbon nanostructures consisting of sp 3 -and sp+sp 2 -hybridized atoms. The nanostructures are theoretically built on the basis of graphene 5 -7 layers. As a result of calculations, it is found that the structures of two diamondlike bilayers and twenty-one graphyne layers are stable. The diamond-like bilayers have a band gap of ∼ 1.8 eV, so their properties should be semiconducting. For fourteen graphyne layers, the band gap is zero and their properties are metallic. Seven graphyne layers have band gaps ranging from 0.05 to 0.2 eV.

show abstract

Flutamide drug interaction studies on graphdiyne nanotube – A first-principles study

Nagarajan

Chandiramouli

2019

Computational and Theoretical Chemistry

View full text Add to dashboard Cite

Graphynes: Advanced Carbon Materials with Layered Structure

Cited by 10 publications

References 73 publications

Designing All Graphdiyne Materials as Graphene Derivatives: Topologically Driven Modulation of Electronic Properties

Designing All Graphdiyne Materials as Graphene Derivatives: Topologically Driven Modulation of Electronic Properties

Ab initio calculations of layered compounds consisting of sp3 or sp+sp2 hybridized carbon atoms

Flutamide drug interaction studies on graphdiyne nanotube – A first-principles study

Contact Info

Product

Resources

About