Single-wall-carbon-nanotube/single-carbon-chain molecular junctions

Börrnert, Felix; Börrnert, Carina; Gorantla, Sandeep; Liu, Xianjie; Bachmatiuk, Alicja; Joswig, Jan‐Ole; Wagner, Frank R.; Schäffel, Franziska; Warner, Jamie H.; Schönfelder, R.; Rellinghaus, Bernd; Gemming, Thomas; Thomas, Jürgen; Knupfer, M.; Büchner, B.; Rümmeli, Mark H.

doi:10.1103/physrevb.81.085439

Cited by 53 publications

(38 citation statements)

References 33 publications

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“…After running 5000 steps, the geometry is still kept although the chain is slightly distorted, having provided further evidence for the stability of C 60 -C n -C 60 complexes. This is also confirmed by recent theoretical results that C 60 -C 8 -C 60 can be stable up to a temperature of 1000 K. 20 Considering the Li atoms interacting with the C 60 -C n -C 60 (n = 5, 8) complex, it is found that the pentagonal face of C 60 is the preferred site. A close examination of the geometry of the Li 12 C 60 -C n -Li 12 C 60 configuration, as de-FIG.…”

Section: H 2 Adsorption On LI 12 C 60 -C N -Li 12 C 60supporting

confidence: 85%

“…Recent experiments have realized single carbon chains bridging graphene nanoribbons, 19 and produced junctions between a single carbon chain and two single-wall carbon nanotubes. 20 In this study, we conduct theoretical studies of hydrogen storage media consisting of H, AMs, and C 60 terminated cumulenes or polyynes. We show that hydrogen molecules prefer to be physisorbed rather than chemisorbed on the Hterminated carbon chains.…”

Section: Introductionmentioning

confidence: 99%

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Theoretical realization of cluster-assembled hydrogen storage materials based on terminated carbon atomic chains

Liu¹,

An²,

Guo³

et al. 2011

The Journal of Chemical Physics

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The capacity of carbon atomic chains with different terminations for hydrogen storage is studied using first-principles density functional theory calculations. Unlike the physisorption of H(2) on the H-terminated chain, we show that two Li (Na) atoms each capping one end of the odd- or even-numbered carbon chain can hold ten H(2) molecules with optimal binding energies for room temperature storage. The hybridization of the Li 2p states with the H(2)σ orbitals contributes to the H(2) adsorption. However, the binding mechanism of the H(2) molecules on Na arises only from the polarization interaction between the charged Na atom and the H(2). Interestingly, additional H(2) molecules can be bound to the carbon atoms at the chain ends due to the charge transfer between Li 2s2p (Na 3s) and C 2p states. More importantly, dimerization of these isolated metal-capped chains does not affect the hydrogen binding energy significantly. In addition, a single chain can be stabilized effectively by the C(60) fullerenes termination. With a hydrogen uptake of ∼10 wt.% on Li-coated C(60)-C(n)-C(60) (n = 5, 8), the Li(12)C(60)-C(n)-Li(12)C(60) complex, keeping the number of adsorbed H(2) molecules per Li and stabilizing the dispersion of individual Li atoms, can serve as better building blocks of polymers than the (Li(12)C(60))(2) dimer. These findings suggest a new route to design cluster-assembled hydrogen storage materials based on terminated sp carbon chains.

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Section: H 2 Adsorption On LI 12 C 60 -C N -Li 12 C 60supporting

confidence: 85%

Section: Introductionmentioning

confidence: 99%

Theoretical realization of cluster-assembled hydrogen storage materials based on terminated carbon atomic chains

Liu¹,

An²,

Guo³

et al. 2011

The Journal of Chemical Physics

View full text Add to dashboard Cite

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“…Several experimental realizations of single and multiple CNT junctions are also available. For example, the use of CNTs as a top contact [140] and in all-carbon junctions with both contacts made of CNTs [149] has been demonstrated. In the latter case, a single MJ consisting of oligoaniline covalently attached to two CNTs (Figure 10.11a) [114] showed reversible conductance switching through changes in pH (Figure 10.11b and c).…”

Section: Cnt-based Electronic Devicesmentioning

confidence: 99%

Carbon Electrodes in Molecular Electronics

Bergren

Ivashenko

2015

Advances in Electrochemical Sciences and Engineering

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“…More interesting, these nanotubes exhibit half-metallic behavior by applying a limited range of external electric field. 11,19 On the other hand, Börrnert et al 28 recently have made a breakthrough in preparing stable junctions between an SWCNT and a carbon atomic chain. 29 Then, we will naturally ask: can we avoid the use of the external electric field and explore these spin states with asymmetric contact method to manipulate the spin polarization of current?…”

Section: Introductionmentioning

confidence: 98%

Spin-polarized current generated by carbon chain and finite nanotube

Guo

Yan

Xiao

2010

Journal of Applied Physics

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Inspired by recent progress of experimental fabrication of carbon structure [Borrnert et al., Phys. Rev. B 81, 085439 (2010)], we proposed a scheme to generate spin-polarized current based on an all-carbon system consisting of carbon nanotube and chain. The transmission spectra are calculated based on density functional theory combined with nonequilibrium Green’s function method. It is found that the spin-polarized current can be achieved in the proposed system by partial contact between nanotube and chain, without using the dopants, ferromagnetic electrodes, and external electric field. Moreover, our results show that the device containing carbon nanotubes with large length and diameter can produce the current with 100% spin polarization, which is essential for spintronic devices. Physical mechanisms and the comparison with the results of graphene are also discussed.

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Single-wall-carbon-nanotube/single-carbon-chain molecular junctions

Cited by 53 publications

References 33 publications

Theoretical realization of cluster-assembled hydrogen storage materials based on terminated carbon atomic chains

Theoretical realization of cluster-assembled hydrogen storage materials based on terminated carbon atomic chains

Carbon Electrodes in Molecular Electronics

Spin-polarized current generated by carbon chain and finite nanotube

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