A molecular level model for the nucleation of a single-wall carbon nanotube cap over a transition metal catalytic particle

Fotopoulos, N; Xanthakis, JP

dc.contributor.author	Fotopoulos, N	en
dc.contributor.author	Xanthakis, JP	en
dc.date.accessioned	2014-03-01T01:32:28Z
dc.date.available	2014-03-01T01:32:28Z
dc.date.issued	2010	en
dc.identifier.issn	0925-9635	en
dc.identifier.uri	https://dspace.lib.ntua.gr/xmlui/handle/123456789/20146
dc.subject	Carbon nanotube	en
dc.subject	CVD	en
dc.subject	Nanotube cap	en
dc.subject	PECVD	en
dc.subject	Quantum simulations	en
dc.subject	Single-wall nanotube	en
dc.subject.classification	Materials Science, Multidisciplinary	en
dc.subject.other	Carbon layers	en
dc.subject.other	Catalyst nanoparticle	en
dc.subject.other	Catalytic particles	en
dc.subject.other	Chemical vapour deposition	en
dc.subject.other	Cyclopentadienyls	en
dc.subject.other	Gasphase	en
dc.subject.other	In-situ	en
dc.subject.other	Molecular levels	en
dc.subject.other	Ni catalysts	en
dc.subject.other	PECVD	en
dc.subject.other	Plasma-enhanced CVD	en
dc.subject.other	Quantum simulations	en
dc.subject.other	Quantum-mechanical calculation	en
dc.subject.other	Semi-empirical	en
dc.subject.other	Single wall nanotubes	en
dc.subject.other	Single-wall carbon nanotubes	en
dc.subject.other	TEM	en
dc.subject.other	Video rates	en
dc.subject.other	Adsorption	en
dc.subject.other	Carbon nanotubes	en
dc.subject.other	Catalysts	en
dc.subject.other	Chemical vapor deposition	en
dc.subject.other	Diamond films	en
dc.subject.other	Ions	en
dc.subject.other	Nanoparticles	en
dc.subject.other	Nucleation	en
dc.subject.other	Pyrolysis	en
dc.subject.other	Quantum theory	en
dc.subject.other	Transition metals	en
dc.subject.other	Single-walled carbon nanotubes (SWCN)	en
dc.title	A molecular level model for the nucleation of a single-wall carbon nanotube cap over a transition metal catalytic particle	en
heal.type	journalArticle	en
heal.identifier.primary	10.1016/j.diamond.2010.01.029	en
heal.identifier.secondary	http://dx.doi.org/10.1016/j.diamond.2010.01.029	en
heal.language	English	en
heal.publicationDate	2010	en
heal.abstract	Recent in-situ video rate TEM studies have revealed that the base growth of single-wall carbon nanotubes (SWCNT) in thermal chemical vapour deposition (CVD) is accompanied by a considerable deformation of the Ni catalyst nanoparticle and the creation of a subsurface carbon layer. In this paper we argue that these effects may be produced by the adsorption - on the catalyst nanoparticle - of cyclopentadienyl ions formed in gas phase during C2H2 pyrolysis. These ions can, at the same time, facilitate the nucleation of a SWCNT cap by the provision of ""ready made"" pentagons. To this end we have performed semi-empirical quantum mechanical calculations with the ZINDO method. The results support the above proposed mechanism. We also suggest that this mechanism could also explain the increased rate of SWCNT production in plasma enhanced CVD, where these ions are expected to be present in higher concentrations during C2H2 pyrolysis. © 2010 Elsevier B.V. All rights reserved.	en
heal.publisher	ELSEVIER SCIENCE SA	en
heal.journalName	Diamond and Related Materials	en
dc.identifier.doi	10.1016/j.diamond.2010.01.029	en
dc.identifier.isi	ISI:000278193600045	en
dc.identifier.volume	19	en
dc.identifier.issue	5-6	en
dc.identifier.spage	557	en
dc.identifier.epage	561	en