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Lee, Geunsik
Electronic Structure and Transport in Condensed Materials
Research Interests
  • open quantum system, non-equilibrium electron transport
  • electron correlation, dynamical mean field theory
  • 2D materials, metal complexes

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Noncovalent Functionalization with Alkali Metal to Separate Semiconducting from Metallic Carbon Nanotubes: A Theoretical Study

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Title
Noncovalent Functionalization with Alkali Metal to Separate Semiconducting from Metallic Carbon Nanotubes: A Theoretical Study
Author
Li, NannanLee, GeunsikYang, Jae WonKim, HeeyoungYeom, Min SunScheicher, Ralph H.Kim, Jai SamKim, Kwang S.
Issue Date
2013-02
Publisher
AMER CHEMICAL SOC
Citation
JOURNAL OF PHYSICAL CHEMISTRY C, v.117, no.8, pp.4309 - 4313
Abstract
Despite intense studies of carbon nanotubes for decades, the separation of semiconducting and metallic single-walled carbon nanotubes (SWNTs) remains to be one of the most important tasks to be resolved. Here we demonstrate that a K atom binds the semiconducting SWNTs more strongly than the metallic SWNTs, while this binding strength hierarchy is reversed for a K+ ion, consistent with experimental reports. This was shown by first-principles calculations, which properly describe the van der Waals interactions, and the origin of such results is explained. These results could be exploited as useful guidance toward separating semiconducting and metallic SWNTs via noncovalent functionalization.
URI
https://scholarworks.unist.ac.kr/handle/201301/5569
URL
http://www.scopus.com/inward/record.url?partnerID=HzOxMe3b&scp=84874631622
DOI
10.1021/jp3123902
ISSN
1932-7447
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CHM_Journal Papers
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