Theoretical Study of Binding of Metal-Doped Graphene Sheet and Carbon Nanotubes with Dioxin.
Using density functional theory, we have theoretically studied dioxin binding on a graphene sheet or carbon nanotubes (CNT), finding that they can be effective adsorbents for dioxin in the presence of calcium atoms. This is due to a cooperative formation of sandwich complexes of graphene sheet or (5...
| Published in: | Journal of the American Chemical Society Vol. 127; no. 27; pp. 9839 - 9844 |
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| Format: | Article |
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American Chemical Society
7/13/2005
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| Online Access: | View this record in EBSCOhost |
| fields | @attributes: recordID: 1 pdfLink: plink: https://search.ebscohost.com/login.aspx?direct=true&db=hlh&AN=17658308&site=ehost-live header: @attributes: shortDbName: hlh uiTerm: 17658308 longDbName: Humanities International Complete uiTag: AN controlInfo: bkinfo: jinfo: jid: 00027863 ACS jtl: Journal of the American Chemical Society issn: 00027863 maglogo: N pubinfo: dt: 7/13/2005 vid: 127 iid: 27 pid: 997 pub: American Chemical Society artinfo: ui: 17658308 10.1021/ja0509681 ppf: 9839 ppct: 5 formats: tig: atl: Theoretical Study of Binding of Metal-Doped Graphene Sheet and Carbon Nanotubes with Dioxin. aug: au: Hong Seok Kang affil: College of Natural Science, Jeonju University, Hyoja-dong, Wansan-ku, Chonju, Chonbuk 560-759. su: Nanotubes Carbon Dioxins Density functionals Calcium Charge transfer sug: subj: Nanotubes Carbon Dioxins Density functionals Calcium Charge transfer ab: Using density functional theory, we have theoretically studied dioxin binding on a graphene sheet or carbon nanotubes (CNT), finding that they can be effective adsorbents for dioxin in the presence of calcium atoms. This is due to a cooperative formation of sandwich complexes of graphene sheet or (5,5) CNT through the interaction π—Ca—π with the total binding energy of more than 3 eV. This correlates with the band structure analysis, which indicates charge transfer from the carbon systems and calcium atoms to dioxin when the molecule binds to the metal-doped carbon systems. For CNT with small radii, the relative strength of CNT—dioxin interaction is dependent on their chiralities. Upon dioxin binding, a large increase in the electronic density of states near the Fermi level also suggests that they can be used for dioxin sensing. Fe-doped CNT is also found to bind dioxin strongly, revealing an important role played by remnants of metallic catalysts in the chemical properties of CNT. pubtype: Academic Journal doctype: Article src: R language: English refInfo: copyright: @attributes: flag: Y dt: @attributes: year: 2005 holdings: @attributes: islocal: N |
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