van der Waals potential barrier for cobaltocene encapsulation into single-walled carbon nanotubes: classical molecular dynamics and ab initio study

dc.creatorAzevedo, DL
dc.creatorSato, F
dc.creatorde Sousa, AG
dc.creatorGalvao, DS
dc.date2011
dc.date2014-07-30T19:07:44Z
dc.date2015-11-26T16:28:08Z
dc.date2014-07-30T19:07:44Z
dc.date2015-11-26T16:28:08Z
dc.date.accessioned2018-03-28T23:09:08Z
dc.date.available2018-03-28T23:09:08Z
dc.identifierMolecular Simulation. Taylor & Francis Ltd, v. 37, n. 9, n. 746, n. 751, 2011.
dc.identifier0892-7022
dc.identifierWOS:000292727900001
dc.identifier10.1080/08927022.2010.537093
dc.identifierhttp://www.repositorio.unicamp.br/jspui/handle/REPOSIP/73163
dc.identifierhttp://repositorio.unicamp.br/jspui/handle/REPOSIP/73163
dc.identifier.urihttp://repositorioslatinoamericanos.uchile.cl/handle/2250/1269382
dc.descriptionFundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)
dc.descriptionConselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)
dc.descriptionCoordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)
dc.descriptionIn this work, we carried out geometry optimisations and classical molecular dynamics for the problem of cobaltocene (CC) encapsulation into different carbon nanotubes (CNTs) ((7,7), (8,8), (13,0) and (14,0) tubes were used). CCs are molecules composed of two aromatic pentagonal rings (C5H5) sandwiching one cobalt atom. From our simulation results, we observed that CC was encapsulated into CNTs (8,8), (13,0) and (14,0). However, for CNT (7,7), the encapsulation could not occur, in disaggrement with some previous works in the literature. Our results show that the encapsulation process is mainly governed by van der Waals potential barriers.
dc.description37
dc.description9
dc.description746
dc.description751
dc.descriptionRede Nacional de Pesquisa em Nanotubos de Carbono (IMMP/MCT, IN/MCT, THEO-NANO)
dc.descriptionFundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)
dc.descriptionConselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)
dc.descriptionCoordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)
dc.descriptionFundação de Amparo à Pesquisa do Estado de Minas Gerais (FAPEMIG)
dc.descriptionFAPEMA
dc.descriptionFUNCAP [985/03]
dc.descriptionFundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)
dc.descriptionConselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)
dc.descriptionCoordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)
dc.descriptionCNPq [556549/2005-8, 475329/2006-6, 307417/2004-2]
dc.descriptionFUNCAP [985/03]
dc.languageen
dc.publisherTaylor & Francis Ltd
dc.publisherAbingdon
dc.publisherInglaterra
dc.relationMolecular Simulation
dc.relationMol. Simul.
dc.rightsfechado
dc.rightshttp://journalauthors.tandf.co.uk/permissions/reusingOwnWork.asp
dc.sourceWeb of Science
dc.subjectvan der Waals
dc.subjectmolecular dynamics
dc.subjectencapsulation
dc.subjectdensity functional theory
dc.subjectForce-field
dc.subjectC-60
dc.subjectMechanics
dc.subjectSystems
dc.titlevan der Waals potential barrier for cobaltocene encapsulation into single-walled carbon nanotubes: classical molecular dynamics and ab initio study
dc.typeArtículos de revistas


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