On the Stabilization of Carbynes Encapsulated in Penta-Graphene Nanotubes: a DFT Study

Rocha, Rafael; Santos, Renato Batista dos; Ribeiro, Luiz Antônio; Aguiar, A. L.

doi:10.1007/s00894-021-04918-7

Cited by 2 publications

(3 citation statements)

References 56 publications

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“…The interaction energy between cumulene and the considerably larger (5,5) nanotube is approx. −0.2 eV per carbon atom in line with previous studies 10 – 12 . In contrast to α-MnO 2 , the structural rigidity of the nanotubes inhibits their lateral expansion upon encapsulation of carbon chains.…”

Section: Resultssupporting

confidence: 92%

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One-dimensional carbon chains encapsulated in hollandite

Polfus

2023

Commun Chem

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One-dimensional carbon chains are highly reactive allotropes that are stabilized inside the protective environment of carbon nanotubes. Here we show that carbon chains can be encapsulated in metal oxides containing open structural channels, exemplified by hollandite α-MnO2. The α-MnO2 channels stabilize cumulene chains due to their structural commensurability, whereas the triple bonds in polyyne chains exhibit excessive steric repulsion to the oxide ions bordering the channel. Cumulene exhibits an interaction energy of only 0.065 eV per carbon atom, obtained by first-principles calculations, which is significantly more favorable than for encapsulation in a similarly sized carbon nanotube. Encapsulation of carbon chains is associated with lateral expansion of the α-MnO2 channel and polarization of the manganese and oxygen charge densities adjacent to the chains. Accordingly, the interaction energy is governed by a balance between van der Waals attraction and steric repulsion between the materials.

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Section: Resultssupporting

confidence: 92%

“…−0.2 eV per carbon atom encapsulated in (penta-graphene) nanotubes with diameters of approx. 7–8 Å 10 – 12 . These interactions can originate from van der Waals forces as well as charge transfer.…”

Section: Introductionmentioning

confidence: 99%

One-dimensional carbon chains encapsulated in hollandite

Polfus

2023

Commun Chem

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“…The total energies of C 11 Sb and C 14 Sb with a ring structure are 0.35 and 0.11 eV higher in energy than linear C 11 Sb and C 14 Sb clusters, while C 12 Sb, C 13 Sb, C 15 Sb, and C 16 Sb clusters with a ring structure are −0.14, −0.57, −0.53, and −0.83 eV lower in energy. Although the linear carbon cluster is not always the global minima in the potential surface, the linear carbon clusters possess a practical significance that the reactivity of carbon clusters increases dramatically with the increasing number of consecutive cumulene-like double bonds, and the linear carbon clusters can be formed in space-confined nanotube materials [ 33 , 34 , 35 ]. The linear carbon chain cluster with different lengths and doping atoms is a special allotrope type of carbon material different from graphite, diamond, graphene, carbon nanotubes, and fullerenes.…”

Section: Resultsmentioning

confidence: 99%

Structures and Stabilities of Carbon Chain Clusters Influenced by Atomic Antimony

Song

Shao

et al. 2023

Molecules

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The C-C bond lengths of the linear magnetic neutral CnSb, CnSb+ cations and CnSb− anions are within 1.255–1.336 Å, which is typical for cumulene structures with moderately strong double-bonds. In this report, we found that the adiabatic ionization energy (IE) of CnSb decreased with n. When comparing the IE~n relationship of CnSb with that of pure Cn, we found that the latter exhibited a stair-step pattern (n ≥ 6), but the IE~n relationship of CnSb chains took the shape of a flat curve. The IEs of CnSb were lower than those of corresponding pure carbon chains. Different from pure carbon chains, the adiabatic electron affinity of CnSb does not exhibit a parity effect. There is an even-odd alternation for the incremental binding energies of the open chain CnSb (for n = 1–16) and CnSb+ (n = 1–10, when n > 10, the incremental binding energies of odd (n) chain of CnSb+ are larger than adjacent clusters). The difference in the incremental binding energies between the even and odd chains of both CnSb and pure Cn diminishes with the increase in n. The incremental binding energies for CnSb- anions do not exhibit a parity effect. For carbon chain clusters, the most favorable binding site of atomic antimony is the terminal carbon of the carbon cluster because the terminal carbon with a large spin density bonds in an unsaturated way. The C-Sb bond is a double bond with Wiberg bond index (WBI) between 1.41 and 2.13, which is obviously stronger for a carbon chain cluster with odd-number carbon atoms. The WBI of all C-C bonds was determined to be between 1.63 and 2.01, indicating the cumulene character of the carbon chain. Generally, the alteration of WBI and, in particular, the carbon chain cluster is consistent with the bond length alteration. However, the shorter C-C distance did not indicate a larger WBI. Rather than relying on the empirical comparison of bond distance, the WBI is a meaningful quantitative indicator for predicting the bonding strength in the carbon chain.

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On the Stabilization of Carbynes Encapsulated in Penta-Graphene Nanotubes: a DFT Study

Cited by 2 publications

References 56 publications

One-dimensional carbon chains encapsulated in hollandite

One-dimensional carbon chains encapsulated in hollandite

Structures and Stabilities of Carbon Chain Clusters Influenced by Atomic Antimony

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