First principles study of Li and Li+ adsorbed on carbon nanotube: Variation of tubule diameter and length

Udomvech, Anurak; Kerdcharoen, Teerakiat; Osotchan, Tanakorn

doi:10.1016/j.cplett.2005.02.084

Cited by 89 publications

(82 citation statements)

References 28 publications

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“…The interaction of Li atoms inside SWCNTs has mostly been inferred 23,24,[26][27][28][29][30]38 and calculated explicitly only for a few nanotubes. 26,32 The Li-Li interaction inside the tube is found to be flat and short-ranged with strong screening at small separations. One study 26 noted that weak Li-Li repulsive interactions persisted up to large separations.…”

Section: Introductionmentioning

confidence: 99%

“…24,25,27,29,30,[32][33][34][37][38][39] The independent diffusion of individual Li atoms has been considered by a combination of ab initio and simulation methods. The energy barriers have been calculated over either fixed paths ͑"constrained" diffusion͒ or "unconstrained" paths where the movement of Li inside the tube is not restricted.…”

Section: Diffusion Of Lithium Inside the (55) Nanotubementioning

confidence: 99%

“…24,25,27,29,30,[32][33][34][37][38][39] The binding energy of Li to nanotubes of different diameters and chiralities has been obtained in several papers 4,[23][24][25][26][27][28][29][32][33][34][35]37,38,40 using ab initio methods. The following general features of the Li-tube interaction emerge from these studies: The energies of absorption inside and outside the tube are similar for a single Li atom.…”

Section: Introductionmentioning

confidence: 99%

“…Theoretical investigations have focused on the intercalation of Li in SWCNTs, [23][24][25][26][27][28][29][30][31][32][33][34][35][36] in multiwall carbon nanotubes ͑MWCNTs͒, 9,21,23,37 and the calculation of energy barriers for entry and diffusion of Li inside the tubes. 24,25,27,29,30,[32][33][34][37][38][39] The binding energy of Li to nanotubes of different diameters and chiralities has been obtained in several papers 4,[23][24][25][26][27][28][29][32][33][34][35]37,38,40 using ab initio methods.…”

Section: Introductionmentioning

confidence: 99%

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Interaction and concerted diffusion of lithium in a (5,5) carbon nanotube

et al. 2008

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The interaction and diffusion of lithium atoms in a (5,5) carbon nanotube is studied using density-functional theory. The Li-nanotube interaction perpendicular to the tube axis for a single Li inside and outside the tube is calculated and compared with the Li-graphene interaction obtained using the same technique. Both interactions are similar in the repulsive region but exhibit differences in their attractive part. Nevertheless, they can be described using a common parametrization. The Li-Li interaction is calculated as a function of their separation inside the tube. This interaction is similar to a screened repulsive Coulomb potential at small separations. However, at larger separations, the Li-Li interaction does not vanish and shows residual oscillations. This repulsive long-ranged interaction favors concerted diffusion of many Li atoms compared to the independent diffusion of individual Li inside the tube. The interaction and diffusion of lithium atoms in a ͑5,5͒ carbon nanotube is studied using density-functional theory. The Li-nanotube interaction perpendicular to the tube axis for a single Li inside and outside the tube is calculated and compared with the Li-graphene interaction obtained using the same technique. Both interactions are similar in the repulsive region but exhibit differences in their attractive part. Nevertheless, they can be described using a common parametrization. The Li-Li interaction is calculated as a function of their separation inside the tube. This interaction is similar to a screened repulsive Coulomb potential at small separations. However, at larger separations, the Li-Li interaction does not vanish and shows residual oscillations. This repulsive long-ranged interaction favors concerted diffusion of many Li atoms compared to the independent diffusion of individual Li inside the tube. Disciplines Engineering | Materials Science and Engineering Comments

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Section: Introductionmentioning

confidence: 99%

Section: Diffusion Of Lithium Inside the (55) Nanotubementioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Interaction and concerted diffusion of lithium in a (5,5) carbon nanotube

et al. 2008

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“…CNTs have been shown to exhibit ballistic transport [8]- [10], Coulomb-blockade [11]- [13], Luttinger Liquid [14] [15] and superconductivity [16] [17]. The unique architectural, structural and physicochemical properties have made CNT a promising candidate for application in new generation of nanoelectronics [18]- [21], sensors [22] [23], electrochemical capacitors [24]- [26], Li-ion batteries [27]- [29] and terahertz (THz) generation and amplification [30]- [34], just to mention a few. Furthermore, negative differential conductivity properties of CNTs have been reported [6] [35] [36], while phenomena like rectification of electromagnetic waves, domain suppression in negative differential conductivity region, high-frequency (hf) conductivity, high order harmonic generation and many others have also been considered [37]- [40].…”

Section: Introductionmentioning

confidence: 99%

High-Frequency Electric Field Induced Nonlinear Electron Transport in Chiral Carbon Nanotubes

Abukari¹,

Mensah²,

Musah³

et al. 2015

WJCMP

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We investigate theoretically the high frequency complex conductivity in carbon nanotubes that are stimulated axially by a strong inhomogeneous electric field of the formUsing the kinetic approach based on Boltzmann's transport equation with constant relaxation time approximation and the energy spectrum of the electron in the tight-binding approximation, together with Bhatnagar-Gross-Krook collision integral, we predict high-frequency nonlinear effects along the axial and the circumferential directions of the carbon nanotubes that may be useful for the generation of high frequency radiation in the carbon nanotubes.

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