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題名 Coupling of a carbon nanotube and graphene nanoribbon by titanium and vanadium chains: a first-principles study
作者 楊志開
Lee,Chi-Hsuan;Yang,Chih-Kai
貢獻者 應物所
日期 2012
上傳時間 23-九月-2014 10:28:04 (UTC+8)
摘要 We find that the structure consisting of an armchair single-walled carbon nanotube deposited on a graphene nanoribbon is greatly strengthened by the further adsorption of titanium or vanadium chains. Density functional calculations show that the nanotube and nanoribbon are firmly “glued” together by the atomic chain introduced between them. The binding energy depends on the type of the atomic chain used, the stacked configuration, and the binding location. Band structures reveal strong hybridization between the 3d orbitals of the transition metals and 2p orbitals of the carbon atoms. For titanium adsorption at the ribbon center, the chain is non-magnetic while the ribbon remains antiferromagnetic. For adsorption at the edge, however, magnetism totally disappears at the coupling side. Magnetism for vanadium chain adsorption is even more complicated. The results point to a new way for synthesizing nanowires and possible application in robust nanoelectronic circuits.
關聯 RSC Advances,2(26),9958-9963
資料類型 article
DOI http://dx.doi.org/10.1039/c2ra21097e
dc.contributor 應物所en_US
dc.creator (作者) 楊志開zh_TW
dc.creator (作者) Lee,Chi-Hsuan;Yang,Chih-Kaien_US
dc.date (日期) 2012en_US
dc.date.accessioned 23-九月-2014 10:28:04 (UTC+8)-
dc.date.available 23-九月-2014 10:28:04 (UTC+8)-
dc.date.issued (上傳時間) 23-九月-2014 10:28:04 (UTC+8)-
dc.identifier.uri (URI) http://nccur.lib.nccu.edu.tw/handle/140.119/70083-
dc.description.abstract (摘要) We find that the structure consisting of an armchair single-walled carbon nanotube deposited on a graphene nanoribbon is greatly strengthened by the further adsorption of titanium or vanadium chains. Density functional calculations show that the nanotube and nanoribbon are firmly “glued” together by the atomic chain introduced between them. The binding energy depends on the type of the atomic chain used, the stacked configuration, and the binding location. Band structures reveal strong hybridization between the 3d orbitals of the transition metals and 2p orbitals of the carbon atoms. For titanium adsorption at the ribbon center, the chain is non-magnetic while the ribbon remains antiferromagnetic. For adsorption at the edge, however, magnetism totally disappears at the coupling side. Magnetism for vanadium chain adsorption is even more complicated. The results point to a new way for synthesizing nanowires and possible application in robust nanoelectronic circuits.en_US
dc.format.extent 141 bytes-
dc.format.mimetype text/html-
dc.language.iso en_US-
dc.relation (關聯) RSC Advances,2(26),9958-9963en_US
dc.title (題名) Coupling of a carbon nanotube and graphene nanoribbon by titanium and vanadium chains: a first-principles studyen_US
dc.type (資料類型) articleen
dc.identifier.doi (DOI) 10.1039/c2ra21097e-
dc.doi.uri (DOI) http://dx.doi.org/10.1039/c2ra21097e-