Artículos de revistas
Comparative Study Of Bxnycz Nanojunctions Fragments
Registro en:
Materials Research. , v. 14, n. 3, p. 281 - 286, 2011.
15161439
10.1590/S1516-14392011005000050
2-s2.0-80054910455
Autor
De Souza Batista F.A.
Manzanares R.D.
Dos Reis Juniora M.
Custodio R.
Carvalho A.C.M.
Institución
Resumen
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. 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