Journal
JOURNAL OF NANOMATERIALS
Volume 2012, Issue -, Pages -Publisher
HINDAWI LTD
DOI: 10.1155/2012/612672
Keywords
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Funding
- Japan Society for the Promotion of Science (JSPS) [22710088, 23560934]
- Grants-in-Aid for Scientific Research [22710088, 23560934] Funding Source: KAKEN
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We investigated properties of an armchair nanotube attached by specific numbers of diketone groups along the tube axis using density functional theory (DFT) calculations. The results from DFT calculations show that multiple diketone attachments into an armchair nanotube cleave the CC bonds along the tube axis, forming a large hole. Then, the six-membered rings surrounding the hole are planarized, and zigzag edges appear. Due to these geometrical changes, the functionalized armchair nanotubes exhibit properties similar to those in corresponding graphene ribbons with zigzag edges. For example, diketone-attached nanotubes have a spin-polarized ground state with frontier orbitals whose amplitudes are localized at diketone O atoms. As a consequence of the existence of the localized orbitals, unpaired electrons appear only on the diketone O atoms in an armchair nanotube.
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