Geometric boundary effects on the electronic properties of finite carbon nanotubes

Journal Of Physics And Chemistry Of Solids 59, 417 - 423 (1998)

Geometric boundary effects on the electronic properties of finite carbon nanotubes

H.-Y. Zhu, D.J. Klein, T.G. Schmalz, A. Rubio, N.H. March

Quantum finite-size effects in carbon nanotubes are studied as a function of tube length L and of the type of end structure used to terminate the tube. The “end” structures considered are: tori, open tubes terminated with H atoms, and various caps formed from hemispherical pieces of fullerenes. With different geometric boundaries there arise distinct asymptotic band-gap behaviors as a function of L: damped oscillations decaying as 1/L, monotonic 1/L decay, exponentially decaying, and constant. These asymptotic scaling behaviors are categorized and explained in terms of general characteristics of the frontier orbitals. Implications for nanoscale devices are briefly discussed.

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http://dx.doi.org/10.1016/S0022-3697(97)00188-1

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