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We use Troullier-Martins soft pseudopotentials (Ref. and the exchange-correlation energy functional of Perdew, Burke, and Ernzerhof (Ref. The energy cutoff for the Fast Fourier Transform mesh is 300 Ry and we use 1326 points for sampling the 2D BZ of graphene, and 13 points for sampling the 1D BZ of the CNT’s, using the scheme of Monkhorst and Pack (Ref. A double-(formula presented) basis is used. Hexagonal supercells with in-plane parameter of 30 Å are used to separate periodic images, thus minimizing spurious interactions among them, and forces are converged to less than 10 meV/Å. As usual in supercell schemes, a “jellium” with opposite extra charge ensures system neutrality as a whole
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P. Ordejón, Phys. Rev. B53, R10 441 (1996). We use Troullier-Martins soft pseudopotentials (Ref. 20) and the exchange-correlation energy functional of Perdew, Burke, and Ernzerhof (Ref. 21). The energy cutoff for the Fast Fourier Transform mesh is 300 Ry and we use 1326 points for sampling the 2D BZ of graphene, and 13 points for sampling the 1D BZ of the CNT’s, using the scheme of Monkhorst and Pack (Ref. 22). A double-(formula presented) basis is used. Hexagonal supercells with in-plane parameter of 30 Å are used to separate periodic images, thus minimizing spurious interactions among them, and forces are converged to less than 10 meV/Å. As usual in supercell schemes, a “jellium” with opposite extra charge ensures system neutrality as a whole.
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Ordejón, P.1
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22
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85038946754
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Our calculations include full axial and radial relaxation induced by charge injection. We show here only the axial changes, which are the most relevant ones for possible applications of these electromechanical effects. Anisotropies between radial and axial behavior, as previously obtained (Ref. are also present here
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Our calculations include full axial and radial relaxation induced by charge injection. We show here only the axial changes, which are the most relevant ones for possible applications of these electromechanical effects. Anisotropies between radial and axial behavior, as previously obtained (Ref. 16) are also present here.
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23
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85038918663
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We consider a range of injected charge, (formula presented) well within the reported experimental values for graphite intercalated compounds., Those can be taken as estimated bounds for charge injection in CNT’s
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We consider a range of injected charge, (formula presented) well within the reported experimental values for graphite intercalated compounds.14 Those can be taken as estimated bounds for charge injection in CNT’s.
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27
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M. S. Dresselhaus, G. Dresselhaus, J. E. Fischer, and M. J. Moran, Materials Research Society, in, edited by, Pittsburgh, p
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M. Kertesz, in Intercalated Graphite, edited by M. S. Dresselhaus, G. Dresselhaus, J. E. Fischer, and M. J. Moran, Mater. Res. Soc. Symp. Proc. No. 20 (Materials Research Society, Pittsburgh, 1983), p. 141.
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Yu, N.1
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