dc.creatordos Santos, MC
dc.creatorAlvarez, F
dc.date1998
dc.date42309
dc.date2014-12-02T16:26:32Z
dc.date2015-11-26T16:31:34Z
dc.date2014-12-02T16:26:32Z
dc.date2015-11-26T16:31:34Z
dc.date.accessioned2018-03-28T23:12:39Z
dc.date.available2018-03-28T23:12:39Z
dc.identifierPhysical Review B. American Physical Soc, v. 58, n. 20, n. 13918, n. 13924, 1998.
dc.identifier1098-0121
dc.identifierWOS:000077279800092
dc.identifier10.1103/PhysRevB.58.13918
dc.identifierhttp://www.repositorio.unicamp.br/jspui/handle/REPOSIP/81816
dc.identifierhttp://www.repositorio.unicamp.br/handle/REPOSIP/81816
dc.identifierhttp://repositorio.unicamp.br/jspui/handle/REPOSIP/81816
dc.identifier.urihttp://repositorioslatinoamericanos.uchile.cl/handle/2250/1270253
dc.descriptionA series of randomly nitrogen-substituted carbon clusters in graphitelike structures, containing up to 96 carbon atoms, is theoretically investigated through semiemipirical pseudopotential techniques. The evolution of conformation and electronic structure is obtained as a function of nitrogen content. Results from semiempirical geometry optimizations reveal that the clusters are planar for nitrogen concentrations up to [N]/[C]similar to 20%. Above this concentration, buckling develops in the clusters. One of the characteristics of these corrugated clusters is the presence of carbon dangling bonds. Chemical stabilization imposes that these structures evolve to either a three-dimensional, fully covalent carbon nitride network, or to molecular forms. Among the well-defined molecular structures that could develop in amorphous carbon nitride, we found nanotubules and a molecular cage of elemental compositions CN and C3N4, respectively. [S0163-1829(38)06943-4].
dc.description58
dc.description20
dc.description13918
dc.description13924
dc.languageen
dc.publisherAmerican Physical Soc
dc.publisherCollege Pk
dc.publisherEUA
dc.relationPhysical Review B
dc.relationPhys. Rev. B
dc.rightsaberto
dc.sourceWeb of Science
dc.subjectNitride
dc.subjectFilms
dc.subjectNanotubes
dc.subjectSystem
dc.titleNitrogen substitution of carbon in graphite: Structure evolution toward molecular forms
dc.typeArtículos de revistas


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