Electronic structure and charge distribution of potassium iodide intercalated single-walled carbon nanotubes

Recently, potassium iodide was inserted into single-walled carbon nanotubes. We present here a first-principles density-functional theory calculation of the electronic and optical properties of a potassium iodide intercalated (10,10) nanotube. Band structure, density of states, and charge distributi...

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Bibliographic Details
Published in:Applied physics letters 2004-11, Vol.85 (19), p.4484-4486
Main Authors: Yam, ChiYung, Ma, ChiChiu, Wang, XiuJun, Chen, GuanHua
Format: Article
Language:English
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Summary:Recently, potassium iodide was inserted into single-walled carbon nanotubes. We present here a first-principles density-functional theory calculation of the electronic and optical properties of a potassium iodide intercalated (10,10) nanotube. Band structure, density of states, and charge distribution of the intercalated nanotube are determined. Significant changes in the electronic structure of carbon nanotube are found upon the intercalation. In particular, the electron distribution on the tube becomes more diffusive, and one out of every four K 4 s electrons transfers to the tube wall, while the other three go to I 5 p orbitals.
ISSN:0003-6951
1077-3118
DOI:10.1063/1.1819510