TCB Publications - Abstract

TCB Publications - Abstract

Deyu Lu, Yan Li, Slava V. Rotkin, Umberto Ravaioli, and Klaus Schulten. Finite-size effect and wall polarization in a carbon nanotube channel. Nano Letters, 4:2383-2387, 2004.

LU2004 The electronic structure and dielectric screening of finite-length armchair carbon nanotubes are studied in view of their technical applications. For this purpose, a self-consistent tight-binding method, which captures the periodic oscillation pattern of the finite band gap as a function of tube length, is applied. We find the parallel screening constant $\epsilon_{\vert\vert}$ to grow nearly linearly with the length $L$ and to show little dependence on the band gap. In contrast, the perpendicular screening constant $\epsilon_{\perp}$ is strongly related to the band gap and converges for $L>10 R$ (radius) to its bulk value. Our description is employed to study the wall polarization in a short (6,6) nanotube filled with six water molecules, a situation that arises with technical uses of carbon nanotubes as channels.

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