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Electronic structureOf C-60-encapsulating semiconducting carbon nanotube

机译：Electronic structureOf C-60-encapsulating semiconducting carbon nanotube

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The electronic structure of a C-60-encapsulating (14,7) carbon nanotube is studied by the local density approximation (LDA) in density-functional theory. The (14,7) nanotube is a semiconductor with the LDA gap of 0.5 eV. On the other hand, its fullerene-encapsulating form is a narrow-gap semiconductor with the LDA gap of only 0.2 eV. The top of the valence band has a nanotube-character, while the bottom of the conduction band is the C-60 t(1u) band, because of descent of the C-60-origin bands upon the encapsulation into the nanotube. Analysis of the charge distribution indicates that the descent of the C-60 bands is due to hybridization with the nearly free-electron state of the nanotube. (C) 2003 Elsevier Science Ltd. All rights reserved. References: 23

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