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Abstract:
We report a theoretical study on the electronic structures of O2 chemisorbed on a (8,0) SWNT with different oxygen contents of 6.25, 12.5 and 25%, respectively. On the basis of DFT calculations, we find that eight O 2 molecules chemisorbed on the (8,0) SWNT aligned in the middle row of the circumference of the tube in proportional spacing way, is seen to become metallic, and a significant increase in conductivity is expected. There are different electronic structures of the functionalized systems related to different oxygen contents or O2 molecules' chemisorbed positions.
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Jiegou Huaxue
ISSN: 0254-5861
CN: 35-1112/TQ
Year: 2010
Issue: 12
Volume: 29
Page: 1788-1791
0 . 6 2 4
JCR@2010
5 . 9 0 0
JCR@2023
ESI Discipline: CHEMISTRY;
JCR Journal Grade:4
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ESI Highly Cited Papers on the List: 0 Unfold All
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30 Days PV: 1
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