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dc.contributor.CRUESPUniversidade Estadual de Campinaspt_BR
dc.typeArtigo de periódicopt_BR
dc.titleNitrogen substitution of carbon in graphite: Structure evolution toward molecular formspt_BR
dc.contributor.authordos Santos, MCpt_BR
dc.contributor.authorAlvarez, Fpt_BR
unicamp.authorUNICAMP, Inst Fis, BR-13083970 Campinas, SP, Brazilpt_BR
dc.subject.wosNitridept_BR
dc.subject.wosFilmspt_BR
dc.subject.wosNanotubespt_BR
dc.subject.wosSystempt_BR
dc.description.abstractA 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].pt
dc.relation.ispartofPhysical Review Bpt_BR
dc.relation.ispartofabbreviationPhys. Rev. Bpt_BR
dc.publisher.cityCollege Pkpt_BR
dc.publisher.countryEUApt_BR
dc.publisherAmerican Physical Socpt_BR
dc.date.issued1998pt_BR
dc.date.monthofcirculation42309pt_BR
dc.identifier.citationPhysical Review B. American Physical Soc, v. 58, n. 20, n. 13918, n. 13924, 1998.pt_BR
dc.language.isoenpt_BR
dc.description.volume58pt_BR
dc.description.issuenumber20pt_BR
dc.description.initialpage13918pt_BR
dc.description.lastpage13924pt_BR
dc.rightsabertopt_BR
dc.sourceWeb of Sciencept_BR
dc.identifier.issn1098-0121pt_BR
dc.identifier.wosidWOS:000077279800092pt_BR
dc.identifier.doi10.1103/PhysRevB.58.13918pt_BR
dc.date.available2014-12-02T16:26:32Z
dc.date.available2015-11-26T16:31:34Z-
dc.date.accessioned2014-12-02T16:26:32Z
dc.date.accessioned2015-11-26T16:31:34Z-
dc.description.provenanceMade available in DSpace on 2014-12-02T16:26:32Z (GMT). No. of bitstreams: 1 WOS000077279800092.pdf: 216826 bytes, checksum: e76692fc33d22111e258a1fc16af976e (MD5) Previous issue date: 1998en
dc.description.provenanceMade available in DSpace on 2015-11-26T16:31:34Z (GMT). No. of bitstreams: 2 WOS000077279800092.pdf: 216826 bytes, checksum: e76692fc33d22111e258a1fc16af976e (MD5) WOS000077279800092.pdf.txt: 23776 bytes, checksum: 4ba27e949e82e39151d65e52d59791c7 (MD5) Previous issue date: 1998en
dc.identifier.urihttp://www.repositorio.unicamp.br/jspui/handle/REPOSIP/81816pt_BR
dc.identifier.urihttp://www.repositorio.unicamp.br/handle/REPOSIP/81816
dc.identifier.urihttp://repositorio.unicamp.br/jspui/handle/REPOSIP/81816-
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