Cobaltocene Encapsulation Into Single-walled Carbon Nanotubes: A Molecular Dynamics Investigation

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dc.creatorAzevedo, David L.
dc.creatorSato, Fernando
dc.creatorFilho, Antonio Gomes de Sousa
dc.creatorGalvao, Douglas S.
dc.date2007-07-25
dc.date.accessioned2026-07-07T08:20:23Z
dc.date.available2026-07-07T08:20:23Z
dc.descriptionRecently (PRL 96, 106804 (2006)) it was suggested that cobaltocene(CC) molecules encapsulated into (7,7) carbon nanotubes (CNT@(7,7)) could be the basis for new spintronic devices. We show here based on impact molecular dynamics and DFT calculations that when dynamical aspects are explicitly considered the CC encapsulation into CNT@(7,7) does not occur, it is prevented by a dynamic barrier mainly due to van der Waals interactions. Our results show that CNT@(13,0) having enough axial space for encapsulation but no enough one to allow freely rotation of the cobaltocene molecule would be a feasible candidate to such application.
dc.description5 pages, 3 figures
dc.identifierhttps://arxiv.org/abs/0707.3831
dc.identifierhttp://arxiv.org/abs/0707.3831
dc.identifier.urihttp://salesiana.dossiersoluciones.com/handle/123456789/135056
dc.subjectMaterials Science
dc.titleCobaltocene Encapsulation Into Single-walled Carbon Nanotubes: A Molecular Dynamics Investigation
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