Linear Carbon: From 1D Carbyne to 2D Hybrid
            <i>
              sp‐sp
              <sup>2</sup>
            </i>
            Nanostructures Beyond Graphene

Milani, Alberto; Bassi, Andrea; Russo, Valeria; Tommasini, Matteo; Casari, Carlo Spartaco

doi:10.1002/9781119468455.ch48

Cited by 4 publications

(3 citation statements)

References 157 publications

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“…In the last years, the interest of many scientists has been directed toward exotic forms of carbon, including systems based on 1D sp-hybridized carbon (variously referred to as carbyne, carbon-atom wires, polyynes, cumulenes, ...) and on hybrid sp–sp 2 carbon systems. These investigations focused both on the fundamental properties and the potential applications in different fields, showing promising perspectives for the near future. − Graphyne (GY) and graphdiyne (GDY) represent 2D carbon crystals with sp–sp 2 carbon atoms. − …”

Section: Introductionmentioning

confidence: 99%

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

et al. 2021

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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.

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Section: Introductionmentioning

confidence: 99%

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

et al. 2021

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“…Thus, it is believed that the nucleation and growth of DND would be a bound aggregation process rather than free agglomerate [ 18 ], which is intrinsically different from the well-understood mechanisms of the biased enhanced nucleation (BEN) [ 19 ] and chemical vapor deposition (CVD) [ 20 ]. The extreme detonation condition, coupled with flexible bonding ability, can bring several probabilities for carbon nucleation and structure deformation [ 21 , 22 , 23 ]. However, the transformations between a carbon sp 2 - and sp 3 -hybrid at the nanoscale are the most important processes which would govern the final structure’s stabilities and physical properties [ 24 ].…”

Section: Introductionmentioning

confidence: 99%

The Structure Properties of Carbon Materials Formed in 2,4,6-Triamino-1,3,5-Trinitrobenzene Detonation: A Theoretical Insight for Nucleation of Diamond-like Carbon

Huang

et al. 2023

IJMS

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The structure and properties of nano-carbon materials formed in explosives detonation are always a challenge, not only for the designing and manufacturing of these materials but also for clearly understanding the detonation performance of explosives. Herein, we study the dynamic evolution process of condensed-phase carbon involved in 2,4,6-Triamino-1,3,5-trinitrobenzene (TATB) detonation using the quantum-based molecular dynamics method. Various carbon structures such as, graphene-like, diamond-like, and “diaphite”, are obtained under different pressures. The transition from a C sp2- to a sp3-hybrid, driven by the conversion of a hexatomic to a non-hexatomic ring, is detected under high pressure. A tightly bound nucleation mechanism for diamond-like carbon dominated by a graphene-like carbon layer is uncovered. The graphene-like layer is readily constructed at the early stage, which would connect with surrounding carbon atoms or fragments to form the tetrahedral structure, with a high fraction of sp3-hybridized carbon. After that, the deformed carbon layers further coalesce with each other by bonding between carbon atoms within the five-member ring, to form the diamond-like nucleus. The complex “diaphite” configuration is detected during the diamond-like carbon nucleation, which illustrates that the nucleation and growth of detonation nano-diamond would accompany the intergrowth of graphene-like layers.

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“…These investigations focused both on the fundamental properties and the potential applications in different fields, showing promising perspectives for the near future. 2–6 Graphyne (GY) and graphdiyne (GDY) represent 2D carbon crystals with sp–sp 2 carbon atoms. 7–14 They can be considered as a possible modification of graphene by interconnecting sp 2 -carbon hexagons with linear sp-carbon chains of different lengths (a single or a double acetylenic bond for GY and GDY, respectively), generating new systems with peculiar and tunable electronic and optical properties.…”

Section: Introductionmentioning

confidence: 99%

Vibrational properties of graphdiynes as 2D carbon materials beyond graphene

Serafini

Milani

Tommasini

et al. 2022

Phys. Chem. Chem. Phys.

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Linear Carbon: From 1D Carbyne to 2D Hybrid sp‐sp ² Nanostructures Beyond Graphene

Cited by 4 publications

References 157 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

The Structure Properties of Carbon Materials Formed in 2,4,6-Triamino-1,3,5-Trinitrobenzene Detonation: A Theoretical Insight for Nucleation of Diamond-like Carbon

Vibrational properties of graphdiynes as 2D carbon materials beyond graphene

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Linear Carbon: From 1D Carbyne to 2D Hybrid sp‐sp 2 Nanostructures Beyond Graphene

Cited by 4 publications

References 157 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

The Structure Properties of Carbon Materials Formed in 2,4,6-Triamino-1,3,5-Trinitrobenzene Detonation: A Theoretical Insight for Nucleation of Diamond-like Carbon

Vibrational properties of graphdiynes as 2D carbon materials beyond graphene

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Product

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Linear Carbon: From 1D Carbyne to 2D Hybrid sp‐sp ² Nanostructures Beyond Graphene