A triatomic carbon and derived pentacarbides with superstrong mechanical properties

Luo, Bing; Wu, Longwen; Zhang, Zili; Li, Guowu; Tian, Enke

doi:10.1016/j.isci.2022.104712

Cited by 12 publications

(8 citation statements)

References 69 publications

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“…For example, zinc-blende phases have dia topology and wurtzite phases have lon topology. Recently, a hexagonal tricarbon C 3 allotrope was claimed by ab initio studies to be superdense and superhard with an assigned qtz topology [26]. Later, we proposed qtz C 6 , which is characterized by an ultra-hardness comparable (or even superior) to that of diamond [27].…”

Section: Crystal Structurementioning

confidence: 90%

Superdense Hexagonal BP and AlP with Quartz Topology: Crystal Chemistry and DFT Study

Solozhenko,

Matar

2023

Crystals

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The superdense hexagonal phosphides BP and AlP, whose structures are formed by distorted tetrahedra and characterized by quartz-derived (qtz) topology, were predicted from crystal chemistry and first principles as potential high-pressure phases. From full geometry structure relaxations and ground state energy calculations based on quantum density functional theory (DFT), qtz BP and AlP were found to be less cohesive than the corresponding cubic zinc-blende (zb) phases with diamond-like (dia) topology, but were confirmed to be mechanically (elastic constants) and dynamically (phonons) stable. From the energy–volume equations of state, qtz phases were found to be energetically favorable at small volumes (high pressures), with zb-to-qtz transition pressures of 144 GPa for BP and 28 GPa for AlP. According to the electronic band structures and the site projected density of states, both phosphides exhibit larger band gaps of the zinc-blende phases compared to the qtz phases; the smaller values for the latter result from the smaller volumes per formula unit, leading to increased covalence.

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Section: Crystal Structurementioning

confidence: 90%

Superdense Hexagonal BP and AlP with Quartz Topology: Crystal Chemistry and DFT Study

Solozhenko,

Matar

2023

Crystals

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“…Experimentally synthesized graphene‐like nanoribbons with periodically embedded non‐hexagonal (5 and 8) rings on the Au(111) surface were also analyzed using DFT‐studies [115] . The triatomic carbon allotrope (Figure 45‐A), predicted by DFT studies, is expected to be highly stable and possess a high degree of hardness (113.3 GPa), comparable to diamond (Vickers hardness value of 90–150 GPa) [116] . Further, it is envisaged that this triatomic allotrope can be transformed into a 2D carbon monolayer at high temperature and serve as a precursor for pentacarbides (Young's modulus 400–800 GPa).…”

Section: Other Dft‐predicted Carbon Structuresmentioning

confidence: 99%

“…B) T5-carbon structure. Reproduced from ref [116],. Copyright (2022), with permission of the Elsevier Science and from ref [118],.…”

mentioning

confidence: 99%

Density Function Theory Predicted Carbon Allotropes: Recent Developments

et al. 2023

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The most recent data on experimentally undiscovered carbon allotropes, predicted by the Density Function Theory (DFT), are reviewed. Classic carbon allotropes, graphenes, carbon nanotubes, fullerenes and their hybrids are being studied using DFT and related methods, resulting a host of potentially existing forms based on 5‐, 6‐, 7‐member cycles and their distinct combinations. Also known are cyclocarbons and large carbon clusters, nanobelts and nanoribbons, liquid, metallic, semiconductive and superhard carbons, which could exist under high or low pressures. These carbon allotropes can contain C atoms in the same hybridization state or be as their mixture, for example sp2+sp3. For several carbon allotropes, possible synthesis methods, properties and applications are proposed.

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“…Carbon, one of the most fascinating elements in the periodic table, can chemically self-associate, forming three flexible hybridized bonds (sp, sp 2 , and sp 3 ) found in diamond, graphite, carbon nanotubes (CNTs), graphene, graphdiyne, 1 amorphous carbon, [2][3][4] and other carbon allotropes. Significant research efforts have been directed towards the theoretical exploration of novel carbon allotropes 5 demonstrating extraordinary properties, including superhardness, 6,7 ultrahigh strength, 8 electrical insulation, 9 semiconductivity, 10 metallicity, 11 and superconductivity. 12,13 Hence, the control and acquisition of multi-functional carbon structures stands as a prominent research focus and a greatly coveted objective in contemporary studies.…”

Section: Introductionmentioning

confidence: 99%

Theoretical insights into the structural, mechanical, and electronic properties of bcc-C40 carbon

Ma,

Ying,

Luo

et al. 2024

Phys. Chem. Chem. Phys.

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A triatomic carbon and derived pentacarbides with superstrong mechanical properties

Cited by 12 publications

References 69 publications

Superdense Hexagonal BP and AlP with Quartz Topology: Crystal Chemistry and DFT Study

Superdense Hexagonal BP and AlP with Quartz Topology: Crystal Chemistry and DFT Study

Density Function Theory Predicted Carbon Allotropes: Recent Developments

Theoretical insights into the structural, mechanical, and electronic properties of bcc-C40 carbon

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