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Zigzag carbon as efficient and stable oxygen …

2018-9-19 · In summary, the zigzag-edged GNRs with CNT backbones (GNR@CNT) have been developed by partially unzipping MWCNTs and used as the metal-free ORR electrocatalyst for the H 2 /O 2 PEMFCs. With the assistance of a CNT backbone and carbon black spacer, the mass transport in the catalyst layer was enhanced, coupled with an enhanced exposure of the ...

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Preparation of a Cyclic Polyphenylene Array for a …

2019-5-25 · Preparation of cyclic polyphenylene array 2, which corresponds to a complete carbon array of a zigzag-type CNT segment with (18,0)-structure, has been established by a Diels–Alder reaction of cyclic biphenylylene–acetylene derivative 1 with tetraphenylcyclopentadienone. The reaction of 2 with excess FeCl3 realized a presumed cyclodehydrogenation reaction and elimination of the alkyl chains ...

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4.3 Tight-Binding HAMILTONian

2011-2-22 · Figure 4.6 shows that a zigzag CNT is composed of rings (layers) of - and -type carbon atoms, where and represent the two carbon atoms in a unit cell of graphene. Each A-type ring is adjacent to a B-type ring. Within nearest-neighbor tight-binding approximation the total HAMILTONian matrix is block tri-diagonal [] (4. 15)

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4.3 Tight-Binding HAMILTONian

2011-2-22 · Figure 4.6 shows that a zigzag CNT is composed of rings (layers) of - and -type carbon atoms, where and represent the two carbon atoms in a unit cell of graphene. Each A-type ring is adjacent to a B-type ring. Within nearest-neighbor tight-binding approximation the total HAMILTONian matrix is block tri-diagonal [] (4. 15)

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Carbon nanotubes – what they are, how they are …

2019-4-4 · Carbon nanotubes (CNTs) are cylindrical molecules that consist of rolled-up sheets of single-layer carbon atoms (graphene). They can be single-walled (SWCNT) with a diameter of less than 1 nanometer (nm) or multi-walled (MWCNT), consisting of several concentrically interlinked nanotubes, with diameters reaching more than 100 nm.

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Modeling zigzag CNT: dependence of structural and ...

Density functional theory (B3LYP, B3LYP-D2 and wB97XD functionals) was used in finite models of zigzag carbon nanotubes (CNT), (n,0)×k with n = 6-9 and k = 2-4, to systematically investigate the effects of size on their structural and electronic properties.

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Modeling zigzag CNT: dependence of structural and ...

Abstract. Density functional theory (B3LYP, B3LYP-D2 and wB97XD functionals) was used in finite models of zigzag carbon nanotubes (CNT), (n,0)×k with n = 6–9 and k = 2–4, to systematically investigate the effects of size on their structural and electronic properties.We found that the ratio between the length (L t) and the diameter (d t) of the pristine CNT has to be larger than 2, i.e., L ...

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A computational study on the potential application of ...

2020-1-16 · The most negative adsorption energy is about − 62.7 kcal/mol for the (4,0) zigzag CNT which has the largest structural curvature. In overall, the Mg atom has a lone pair in the valence shell and is an electron-donor. Previously, it has been indicated that metal atoms can …

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Phys. Rev. B 84, 165427 (2011) - Signatures of spin …

(a) Spectrum of a zigzag CNT, (9,0), as in Fig. 10b. The dashed lines correspond to states in the K cone and the solid lines correspond to K ′ states. Up and down spins are represented, respectively, in red and blue or in magenta and cyan when the valley- and spin-dependent energy shift is included.

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How a Zigzag Carbon Nanotube Grows - Yuan - 2015 ...

How a Zigzag Carbon Nanotube Grows ... we found that, because of the high energy barrier of initiating a new carbon ring at the rim of a ZZ CNT, the growth rate of a ZZ CNT is proportional to its diameter and significantly (10–1000 times) slower than that of other CNTs. This study successfully explained the broad experimental observation of ...

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Phys. Rev. B 70, 045322 (2004) - Calculations and ...

Like armchair CNTs, the (9,0) zigzag CNT has no band gap and is metal-like. (b) The complex band structure for (11,0) zigzag CNT. The (11,0) CNT is semiconductorlike with an energy band gap of 0.85 eV and the band gap evanescent states are connected by a loop. In the figures, the open circles are the bulk band structure calculations considering ...

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How a Zigzag Carbon Nanotube Grows - Yuan - 2015 ...

How a Zigzag Carbon Nanotube Grows ... we found that, because of the high energy barrier of initiating a new carbon ring at the rim of a ZZ CNT, the growth rate of a ZZ CNT is proportional to its diameter and significantly (10–1000 times) slower than that of other CNTs. This study successfully explained the broad experimental observation of ...

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Phys. Rev. B 70, 045322 (2004) - Calculations and ...

Like armchair CNTs, the (9,0) zigzag CNT has no band gap and is metal-like. (b) The complex band structure for (11,0) zigzag CNT. The (11,0) CNT is semiconductorlike with an energy band gap of 0.85 eV and the band gap evanescent states are connected by a loop. In the figures, the open circles are the bulk band structure calculations considering ...

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Function to Create a Zigzag Array in Python - Stack …

2020-7-21 · I'm trying to create an array of positive and negative integers, representing distances north and south of a location - I need to see the elements of the array in zigzag order.. This means that the largest member appears first, the smallest member appears second, and the remaining elements alternate between the larger members decreasing from the largest and the smaller members …

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Multiscale Modeling and Mechanical Properties of …

with zigzag nanotubes references [12,13,17-19,25,26] and no-distinguish CNT references [9, 14-16,20-23] .When the thickness of carbon nanotubes chooses to b e the experience value 0.34 nm, the