Crystal orbital study on the combined carbon nanowires constructed from linear carbon chains encapsulated in zigzag double-walled carbon nanotubes

Bai, Hongcun; Qiao, Wenming; Zhu, Ying; Huang, Yuanhe

doi:10.1016/j.cap.2015.01.008

Cited by 15 publications

(5 citation statements)

References 72 publications

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“…It has been pointed out that the interaction distances between CNTs and inner guest species are crucial for the thermodynamic stability of the combined nanowires [5,21]. The interaction distances between the sulfur and carbon atoms in S@CNT(n, 0) can be described by the radial distribution function (RDF) quantitatively.…”

Section: Energy and Stabilitymentioning

confidence: 99%

“…Since carbon nanotubes (CNTs) were discovered [1], their remarkable chemical and physical properties have been attracting more and more attention [2][3][4]. Owing to the hollow space of the CNTs, filling some species inside CNTs has aroused considerable attention [5][6][7][8][9][10][11][12][13]. The confined environment inside the tubes can be treated as nanoscaled containers to capture those unstable and reactive compounds in the free space [12][13][14][15].…”

Section: Introductionmentioning

confidence: 99%

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Stabilities and electronic properties of nanowires made of single atomic sulfur chains encapsulated in zigzag carbon nanotubes

Bai

et al. 2018

Nanotechnology

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Theoretical investigations are carried out on the recently synthesized one-dimensional nanowires made of atomic sulfur chains encapsulated in carbon nanotubes (called S@CNTs). Special attention is paid to stability, electronic property and transport properties of these combined nanowires. It is found that the encapsulation is exothermic when S@CNTs are built from the tubes with diameter larger than 6.4 Å. Thus the experimental results are energetically favorable since the diameters of the CNTs are about 6 Å in the obtained S@CNTs. The combined nanowires can be stabilized by van der Waals interaction between sulfur chain and tube as indicated from radial distribution function and reduced density gradient descriptions. All S@CNTs studied in this work exhibit metallic property with the partially filled bands. However, the conducting component and the pathway of charge carriers are various. For instance, only the sulfur chain is the conducting pathway for S@CNT(8, 0), while both the sulfur chain and tube are the conducting pathways for S@CNT(9, 0). This interesting feature was understood based on the band structures and crystal orbital analysis. The electronic transport properties of the systems are performed by investigating and analyzing the transmission spectra, current-voltage (I-V) curves and transmission eigenstate, which confirm that the sulfur chains can improve the electronic transport of CNTs. Moreover, the electrostatic interaction resulted from the charge transfer between the two components of S@CNTs should be favorable to the stability of the combined nanowires.

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Section: Energy and Stabilitymentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Stabilities and electronic properties of nanowires made of single atomic sulfur chains encapsulated in zigzag carbon nanotubes

Bai

et al. 2018

Nanotechnology

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“…Here, the mobility of charge carriers for the 1D Si-diyne NRs and NTs based on a simple model are investigated using deformation potential (DP) theory and the effective mass approach. This model has been used in previous studies of various carbon and silicon nanostructures, such as CNTs, graphene NRs, and silicene NRs [22,28,[52][53][54][55]. With the DP and effective mass approximation, the mobility of charge carrier (μ) of 1D crystal can be expressed as [56,57]:…”

Section: Mobility Of Charge Carriersmentioning

confidence: 99%

Crystal orbital studies on the 1D silic-diyne nanoribbons and nanotubes

Zhu¹,

Bai²,

Huang³

2016

J. Phys.: Condens. Matter

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This work presents crystal orbital studies on novel one-dimensional (1D) nanoscale materials derived from a Si-diyne sheet, based on the density functional theory. The two-dimensional (2D) Si-diyne layer is observed to be carbo-merized silicene, with a similar structure to graphdiyne. The 2D Si-diyne and its 1D ribbons and tubes, of different size and chirality, have been addressed systematically. The low dimensional Si-diyne materials studied exhibit relatively high stability, according to phonon-frequency calculations and molecular dynamics simulations. With comparable diameters, the Si-diyne tubes have lower strain energies than silicene and silicon carbide nanotubes. The Si-diyne layer and its 1D derivatives are all semiconductors, regardless of the size and chirality of the strips and tubes. In addition, the band gaps of the 1D Si-diyne nanoribbons and nanotubes with different chirality, always monotonically decrease as their sizes increases. A quantitative relationship between the band gap and the size of the ribbons and tubes was obtained. The mobility of charge carriers for the 1D Si-diyne structures was also investigated. It was found that both hole and electron mobility of the ribbons and tubes exhibit linear increase with increasing size. The electrons have greater mobility than the holes for each strip and tube. In addition, the mechanical properties of the Si-diyne nanostructures were also investigated by calculation of the Young's modulus and the Poisson's ratio.

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“…The exchange-correlation function proposed by Perdew, Burke, and Ernzerhof and a double-ζ plus polarization DZP basis set were adopted for the DFT calculations, which corresponded to the 6-31G** basis set. The calculation level also successfully dealt with the solids and periodic materials by Bai et al [38,39] The transition states (TSs) were searched via the nudged elastic band (NEB) method, [26,40] as reported in the literature, to study the reaction mechanism of the periodic slab model. [26,41] The detailed settings of the ADF package have been presented in our previous works.…”

Section: Models and Computational Methodsmentioning

confidence: 99%

Chemical looping combustion characteristics and kinetic behaviour of Sr‐doped perovskite‐type CaFeO₃ oxygen carriers: Theoretical and experimental investigations

et al. 2022

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Oxygen carriers (OCs) with typical perovskite structures have attracted attention for use in chemical looping combustion (CLC) owing to their unique tunable structures and excellent performance. Thus, a further improvement in the reactivity and a deep understanding of the kinetic behaviour in CLC are highly desirable for such perovskite OCs. In this study, a series of Sr-doped perovskite-structured CaFeO 3 OCs (denoted as Sr x Ca 1Àx FeO 3 ) were synthesized. The CLC characteristics, kinetic behaviour, and doping mechanism were systematically investigated via experiments and density functional theory (DFT) calculations. The activation energies of Sr x Ca 1Àx FeO 3 OCs with various Sr contents were found to be in the range of 36.6-40.1 kJ/mol and lower than that of CaFeO 3 (62.7 kJ/mol), indicating that the Sr doping enhanced the reactivity of CaFeO 3 . Among the OCs, Sr 0.4 Ca 0.6 FeO 3 , which had the lowest activation energy and the fastest release of lattice oxygen, was regarded as the optimum OC. DFT calculations indicated that the reaction energy barrier of Sr x Ca 1Àx FeO 3 (0.73-1.06 eV) was lower than that of CaFeO 3 (2.18 eV). This suggests that Sr doping and the regulation of the reaction pathways are essential drivers for enhancing the reactivity of Sr x Ca 1Àx FeO 3 , which affects the release of lattice oxygen and the morphological properties of OC particles.

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Crystal orbital study on the combined carbon nanowires constructed from linear carbon chains encapsulated in zigzag double-walled carbon nanotubes

Cited by 15 publications

References 72 publications

Stabilities and electronic properties of nanowires made of single atomic sulfur chains encapsulated in zigzag carbon nanotubes

Stabilities and electronic properties of nanowires made of single atomic sulfur chains encapsulated in zigzag carbon nanotubes

Crystal orbital studies on the 1D silic-diyne nanoribbons and nanotubes

Chemical looping combustion characteristics and kinetic behaviour of Sr‐doped perovskite‐type CaFeO₃ oxygen carriers: Theoretical and experimental investigations

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Crystal orbital study on the combined carbon nanowires constructed from linear carbon chains encapsulated in zigzag double-walled carbon nanotubes

Cited by 15 publications

References 72 publications

Stabilities and electronic properties of nanowires made of single atomic sulfur chains encapsulated in zigzag carbon nanotubes

Stabilities and electronic properties of nanowires made of single atomic sulfur chains encapsulated in zigzag carbon nanotubes

Crystal orbital studies on the 1D silic-diyne nanoribbons and nanotubes

Chemical looping combustion characteristics and kinetic behaviour of Sr‐doped perovskite‐type CaFeO3 oxygen carriers: Theoretical and experimental investigations

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Product

Resources

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Chemical looping combustion characteristics and kinetic behaviour of Sr‐doped perovskite‐type CaFeO₃ oxygen carriers: Theoretical and experimental investigations