Carbon-atom chain formation in the core of nanotubes

Wang, Zhenxia; Ke, Xuezhi; Zhu, Zhiyuan; Zhang, Feng-Shou; Ruan, Meiling; Yang, Jianshe

doi:10.1103/physrevb.61.r2472

Cited by 87 publications

(90 citation statements)

References 14 publications

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“…The high stabilization energies obtained in the present systematic study support the experimental observation of the linear chain hydrocarbon, stabilized by physisorption, inside the multi-walled CNTs [28,29], in spite of the fact that the isolated long linear chain of carbon clusters are considerably less stable than the cyclic form [34 -36]. Using density functional calculations with simulated annealing, Jones and coworkers reported that C 4 , C 6 and C 10 linear chains inside (5,5) SWNT are destabilized [40].…”

Section: Resultssupporting

confidence: 87%

“…Wang et al observed the unsaturated linear carbon atom chain formation in the core of an innermost nanotube and further demonstrated that the thermal and mechanical stability of the carbon atom chain inside the nanotube are mainly due to van der Waals forces [28]. Recently, Zhao et al have reported unsaturated linear carbon chain of more than 100 atoms at the innermost tube of the multi-walled CNTs (MWNT) [29].…”

mentioning

confidence: 97%

“…In this study, we report the interactions of two types of linear hydrocarbon systems namely cumulenes C 2n H 4 and polyynes C 2n H 2 (n ϭ 1-4) (if n ϭ 1, they are ethylene and acetylene respectively) as guest molecules kept inside a single-walled (5,5) CNT comprising of 60 carbon and 20 hydrogen The (5,5) SWNT has been chosen since it was shown to be the innermost nanotube in the complexes of linear carbon chain inside the MWNT [28,29]. To the best of our knowledge, this is the first systematic theoretical investigation on the interactions of linear unsaturated hydrocarbon chains inside the SWNTs using high level ab initio calculations.…”

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confidence: 99%

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Cumulative π‐π interaction triggers unusually high stabilization of linear hydrocarbons inside the single‐walled carbon nanotube

Dinadayalane

Gorb

Simeon

et al. 2007

Int J of Quantum Chemistry

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ABSTRACT:The interactions of linear hydrocarbons C 2n H 4 and C 2n H 2 (n ϭ 1-4) with a finite-length armchair (5,5) single-walled carbon nanotube have been investigated using HF and MP2 methods in conjunction with 6-31G(d) basis set, and molecular mechanics (MM) with MM2 force field. In all cases, the results obtained at MP2/6-31G(d) level show stabilization of these supramolecular systems, contrary to the repulsive interactions obtained with the HF method. The interaction energies computed using MM with MM2 force field are in close agreement with the results obtained using the MP2/6-31G(d) level. They increase gradually as the length of linear hydrocarbon chain increases. The present study indicates that cumulative -interaction is the origin for the exceptionally high stabilization of the long nanotube-hydrocarbon complexes. Mulliken population analysis reveals a very small charge transfer between the nanotube and the guest. Essentially there is no change in HOMO-LUMO energy gap by the insertion of linear hydrocarbons.

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Section: Resultssupporting

confidence: 87%

mentioning

confidence: 97%

mentioning

confidence: 99%

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Cumulative π‐π interaction triggers unusually high stabilization of linear hydrocarbons inside the single‐walled carbon nanotube

Dinadayalane

Gorb

Simeon

et al. 2007

Int J of Quantum Chemistry

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“…The possibility of stabilizing sp chains in cluster-assembled nanostructured carbon films [15] and inside carbon nanotubes [16,17] Cluster-assembled films were grown in ultra high vacuum (~ 10 -9 mbar) by depositing on glass substrates a supersonic beam of carbon clusters produced by a pulsed microplasma cluster source as described in detail in refs. [19,20]; two parallel gold contacts were previously evaporated on the substrate (200 nm thick, 4 mm long and 0.8 mm separation).…”

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confidence: 99%

Influence of Cumulenic Chains on the Vibrational and Electronic Properties ofsp−sp2Amorphous Carbon

et al. 2007

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We report the production and characterization of a form of amorphous carbon films with sp/sp 2 hybridization (atomic fraction of sp hybridized species ≥ 20%) where the predominant sp bonding appears to be (=C=C=) n cumulene. Vibrational and electronic properties have been studied by in situ Raman spectroscopy and electrical conductivity measurements. Cumulenic chains are substantially stable for temperatures lower than 250 K and they influence the electrical transport properties of the sp/sp 2 carbon through a self-doping mechanism by pinning the Fermi level closer to one of the mobility gap edges. Upon heating above 250 K the cumulenic species decay to form graphitic nanodomains embedded in the sp 2 amorphous matrix thus reducing the activation energy of the material. This is the first example of a pure carbon system where the sp hybridization influences bulk properties. Cumulenes are expected to tend to a metallic behavior, characterized by the homogeneous distribution of the π orbitals, as their length increases, while polyynes are expected to be semiconducing even for infinitely long chains, due to bond length alternation opening an energy gap at the edge of the Brilluoin zone [6,7].Sp chains can be stabilized by isolation in rare gas or inorganic matrices [8,5] or terminating the chain ends with suitable functional groups [6,9]. Calculations on infinite carbon chains indicate that polyynes are energetically more stable than cumulenes due to Peierls distortion [10], however for finite length chains the gain in energy is too low to be significant even a T = 0 K [11].Furthermore it has been shown that the electronic configuration of the chains is determined, regardless their length, by the group termination of the chain [6]. A conspicuous amount of experimental and theoretical results are available on the electronic structure and vibrational properties of isolated polyynes [12][13][14], whereas almost no experimental characterizations can be found on cumulenes.The possibility of stabilizing sp chains in cluster-assembled nanostructured carbon films Here we report on the production and characterization of amorphous sp/sp 2 carbon films where the dominant sp species are cumulenes. This is obtained by supersonic cluster beam deposition on a substrate kept at a temperature of 150 K. We show that cumulenes are stable up to a temperature of roughly 210 K and that they influence the electrical transport properties of the films acting as metallic doping species. By rising the film temperature to 325 K cumulenes undergo a reorganization inducing the formation of nanometric graphitic islands in the amorphous sp 2 matrix, while the amount of polyynes remains substantially constant in the investigated temperature range.Cluster-assembled films were grown in ultra high vacuum (~ 10 -9 mbar) by depositing on glass substrates a supersonic beam of carbon clusters produced by a pulsed microplasma cluster source as described in detail in refs. [19,20]; two parallel gold contacts were previously evaporated on the substrat...

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“…These chains exhibited remarkably good stability with a length up to few nanometres even under the irradiation of 120 keV electron beams. The possibility of stabilizing sp chains in cluster assembled nanostructured carbon films [5] and inside carbon nanotubes [6,7] has also been demonstrated suggesting that pure carbon sp 2 systems containing sp hybridization can be synthesized. Recent experiments [8] suggest that cumulenic oligomers can be stabilized in a sp 2 carbon matrix and can be used to control the electrical properties and the nanostructure of the material by controlling the density and the decay of sp metallic chains [9].…”

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confidence: 97%

Ab initio investigations on ballistic transport through carbon atomic chains attached to armchair and zigzag edged graphene electrodes

Ambavale

Sharma

2011

Physica Status Solidi (b)

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Ballistic transport through carbon atomic chain (CAC) attached to relaxed armchair graphene (ACG), zigzag graphene (ZZG), and unrelaxed armchair graphene (UACG) electrodes have been investigated, as a function of energy measured from Fermi level with the use of PWSCF code of Quantum Espresso package. Our computed results show that the equilibrium conductance of CAC attached to ZZG-electrodes tends to zero over a wide energy range across Fermi level. Similar behaviour of conductance is not seen when ZZG electrodes are replaced by ACG electrodes. CAC connected to ACG electrode is found better conducting as compared to CAC connected to ZZG electrode. The computed conductance, for a fixed energy value, strongly depends on whether CAC is attached to ZZG, ACG or UACG electrodes, suggesting that transport through electrode-CAC-electrode system depends on electrode edge structure.On comparing conductance of CAC connecting to graphene electrodes with that of CAC attached to metallic (Al) electrodes, we find that replacement of metallic electrode by graphene makes conductance smoother over wider energy range.

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Carbon-atom chain formation in the core of nanotubes

Cited by 87 publications

References 14 publications

Cumulative π‐π interaction triggers unusually high stabilization of linear hydrocarbons inside the single‐walled carbon nanotube

Cumulative π‐π interaction triggers unusually high stabilization of linear hydrocarbons inside the single‐walled carbon nanotube

Influence of Cumulenic Chains on the Vibrational and Electronic Properties ofsp−sp2Amorphous Carbon

Ab initio investigations on ballistic transport through carbon atomic chains attached to armchair and zigzag edged graphene electrodes

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