Comparative study of BxNyCz nanojunctions fragments

Comparative study of BxNyCz nanojunctions fragments

Theoretical analysis of formation energy and geometry was done to compare the relative stabilities of modified carbon nanostructures representative fragments. Structure and energies of formation were calculated at semiempirical level of theory. Depending of B-N pair localization on the molecular str...

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Bibliographic Details
Main Authors: Fabiana Aparecida de Souza Batista, Raquel Dastre Manzanares, Magno dos Reis Júnior, Rogério Custódio, Ana Claudia Monteiro Carvalho
Format: Article
Language:English
Published: Associação Brasileira de Metalurgia e Materiais (ABM); Associação Brasileira de Cerâmica (ABC); Associação Brasileira de Polímeros (ABPol) 2011-09-01
Series:Materials Research
Subjects:
nanostructures
semiempirical methods
doping
boron
nitrogen
Online Access:http://www.scielo.br/scielo.php?script=sci_arttext&pid=S1516-14392011000300002

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http://www.scielo.br/scielo.php?script=sci_arttext&pid=S1516-14392011000300002

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