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Article: Interactions between transition metals and defective carbon nanotubes

TitleInteractions between transition metals and defective carbon nanotubes
Authors
KeywordsAb initio simulation
Carbon nanotubes
Transition metals
Vacancy defects
Issue Date2008
PublisherElsevier BV. The Journal's web site is located at http://www.elsevier.com/locate/commatsci
Citation
Computational Materials Science, 2008, v. 43 n. 4, p. 823-828 How to Cite?
AbstractInteractions between 3d transition-metal atoms (Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn) and (5,5) carbon nanotube (CNT) with a vacancy defect are quantitatively characterized using first-principles calculations. The binding energies between CNT and transition metals are found to be significantly enhanced when vacancy defects are introduced into the CNT. For the defective CNTs doped with Sc, Cr and Zn atoms, the structures of defective CNTs are found to be intact. The doping of Ti, Mn, Cu, Fe, Ni and Co alternates the structures of defective CNTs. Among all 3d transition metals, only the ferromagnetic metal atoms Fe, Co and Ni form bonds with carbon atoms of CNT, suggesting the important role of magnetic exchange interaction in the p-d hybridisation between carbons and transition-metal atoms. The results also indicate that the 3d transition-metal atoms acting as substitutional defects can substantially modify the electronic structure of CNT. It is suggested that these stable CNT-metal systems could become promising engineering materials in many fields such as CNT devices for various spintronics applications and CNT metal-matrix composites. © 2008 Elsevier B.V. All rights reserved.
Persistent Identifierhttp://hdl.handle.net/10722/59036
ISSN
2015 Impact Factor: 2.086
2015 SCImago Journal Rankings: 1.037
ISI Accession Number ID
Funding AgencyGrant Number
Council of the Hong Kong Special Administrative Region, ChinaPolyU 7196/06E
HKU 7195/04E
Funding Information:

Support from the Research Grants Council of the Hong Kong Special Administrative Region, China (Project Nos. PolyU 7196/06E and HKU 7195/04E) is acknowledged.

References
Grants

 

DC FieldValueLanguage
dc.contributor.authorZhuang, HLen_HK
dc.contributor.authorZheng, GPen_HK
dc.contributor.authorSoh, AKen_HK
dc.date.accessioned2010-05-31T03:41:48Z-
dc.date.available2010-05-31T03:41:48Z-
dc.date.issued2008en_HK
dc.identifier.citationComputational Materials Science, 2008, v. 43 n. 4, p. 823-828en_HK
dc.identifier.issn0927-0256en_HK
dc.identifier.urihttp://hdl.handle.net/10722/59036-
dc.description.abstractInteractions between 3d transition-metal atoms (Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn) and (5,5) carbon nanotube (CNT) with a vacancy defect are quantitatively characterized using first-principles calculations. The binding energies between CNT and transition metals are found to be significantly enhanced when vacancy defects are introduced into the CNT. For the defective CNTs doped with Sc, Cr and Zn atoms, the structures of defective CNTs are found to be intact. The doping of Ti, Mn, Cu, Fe, Ni and Co alternates the structures of defective CNTs. Among all 3d transition metals, only the ferromagnetic metal atoms Fe, Co and Ni form bonds with carbon atoms of CNT, suggesting the important role of magnetic exchange interaction in the p-d hybridisation between carbons and transition-metal atoms. The results also indicate that the 3d transition-metal atoms acting as substitutional defects can substantially modify the electronic structure of CNT. It is suggested that these stable CNT-metal systems could become promising engineering materials in many fields such as CNT devices for various spintronics applications and CNT metal-matrix composites. © 2008 Elsevier B.V. All rights reserved.en_HK
dc.languageengen_HK
dc.publisherElsevier BV. The Journal's web site is located at http://www.elsevier.com/locate/commatscien_HK
dc.relation.ispartofComputational Materials Scienceen_HK
dc.rightsComputational Materials Science. Copyright © Elsevier BV.en_HK
dc.subjectAb initio simulationen_HK
dc.subjectCarbon nanotubesen_HK
dc.subjectTransition metalsen_HK
dc.subjectVacancy defectsen_HK
dc.titleInteractions between transition metals and defective carbon nanotubesen_HK
dc.typeArticleen_HK
dc.identifier.openurlhttp://library.hku.hk:4550/resserv?sid=HKU:IR&issn=0927-0256&volume=43&spage=823&epage=828 &date=2008&atitle=Interactions+between+transition+metals+and+defective+carbon+nanotubesen_HK
dc.identifier.emailSoh, AK:aksoh@hkucc.hku.hken_HK
dc.identifier.authoritySoh, AK=rp00170en_HK
dc.description.naturelink_to_subscribed_fulltext-
dc.identifier.doi10.1016/j.commatsci.2008.01.071en_HK
dc.identifier.scopuseid_2-s2.0-52949143801en_HK
dc.identifier.hkuros156691en_HK
dc.relation.referenceshttp://www.scopus.com/mlt/select.url?eid=2-s2.0-52949143801&selection=ref&src=s&origin=recordpageen_HK
dc.identifier.volume43en_HK
dc.identifier.issue4en_HK
dc.identifier.spage823en_HK
dc.identifier.epage828en_HK
dc.identifier.isiWOS:000260916900032-
dc.publisher.placeNetherlandsen_HK
dc.relation.projectThermo-elastic behavior and properties of micro- and nano-oscillators-
dc.identifier.scopusauthoridZhuang, HL=7202081636en_HK
dc.identifier.scopusauthoridZheng, GP=13309928700en_HK
dc.identifier.scopusauthoridSoh, AK=7006795203en_HK
dc.identifier.citeulike9519013-

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