Comparative study of BxNyCz nanojunctions fragments

Materials Research

Fabiana Aparecida De Souza Batista²  Raquel Dastre Manzanares²  Magno Dos Reis Júnior¹  Rogério Custódio¹  Ana Claudia Monteiro Carvalho² 

[1] ,Universidade Federal de Itajubá Instituto de Ciências Exatas Departamento de Física e QuímicaItajubá MG ,Brazil

关键词: nanostructures;    semiempirical methods;    doping;    boron;    nitrogen;   

DOI  :  10.1590/S1516-14392011005000050

来源: SciELO

【 摘 要 】

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.

【 授权许可】

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