Transition metal atoms encapsulated in adamantane molecules

dc.creatorGarcia, Joelson Cott
dc.creatorMachado, Wanda Valle Marcondes
dc.creatorAssali, Lucy Vitoria Credidio
dc.creatorJusto Filho, João Francisco
dc.date.accessioned2012-10-20T04:09:47Z
dc.date.accessioned2018-07-04T15:40:21Z
dc.date.available2012-10-20T04:09:47Z
dc.date.available2018-07-04T15:40:21Z
dc.date.created2012-10-20T04:09:47Z
dc.date.issued2011
dc.identifierDIAMOND AND RELATED MATERIALS, v.20, n.8, p.1222-1224, 2011
dc.identifier0925-9635
dc.identifierhttp://producao.usp.br/handle/BDPI/29306
dc.identifier10.1016/j.diamond.2011.07.001
dc.identifierhttp://dx.doi.org/10.1016/j.diamond.2011.07.001
dc.identifier.urihttp://repositorioslatinoamericanos.uchile.cl/handle/2250/1625946
dc.description.abstractWe performed a first principles total energy investigation on the structural, electronic, and magnetic properties of 3d-transition metal-encapsulated adamantane molecules (TM@C(10)H(16). with TM = Cr, Mn, Fe, Co, and Ni). We find that the C-C interactions are strong enough to maintain the molecular rigidity upon TM incorporation, although outward relaxations and formation energies are large. We built a microscopic model that explains the electronic structure of those molecules. (C) 2011 Elsevier B.V. All rights reserved.
dc.languageeng
dc.publisherELSEVIER SCIENCE SA
dc.relationDiamond and Related Materials
dc.rightsCopyright ELSEVIER SCIENCE SA
dc.rightsrestrictedAccess
dc.subjectDiamondoids
dc.subjectCaged molecules
dc.subjectNanostructures
dc.subjectAdamantane
dc.titleTransition metal atoms encapsulated in adamantane molecules
dc.typeArtículos de revistas


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