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
Published in:Materials research (São Carlos, São Paulo, Brazil) São Paulo, Brazil), 2011-09, Vol.14 (3), p.281-286
Main Authors: Batista, Fabiana Aparecida de Souza, Manzanares, Raquel Dastre, Reis Júnior, Magno dos, Custódio, Rogério, Carvalho, Ana Claudia Monteiro
Format: Article
Language:English
Subjects:
boron
doping
ENGINEERING, CHEMICAL
MATERIALS SCIENCE, MULTIDISCIPLINARY
METALLURGY & METALLURGICAL ENGINEERING
nanostructures
nitrogen
semiempirical methods
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Summary: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 structures the formation enthalpy decreases. B-N substitution in tubular structures at low concentration decreases the energy when the tubes have small diameters. Our results are in according to experimental works which have shown that boron and nitrogen are met at region of defects in B X C Y N Z nanostructures.
ISSN:1516-1439
1980-5373
1980-5373
DOI:10.1590/S1516-14392011005000050