Influencia de los defectos puntuales sobre las propiedades estructurales y electrónicas de nanotubos de BN funcionalizados con quitosano
Influence of the point defects on the structural and electronic properties of BN nanotubes functionalized with chitosan
A. Rodríguez-Juárez1,2, H. Hernández-Cocoletzi3, E. Chigo-Anota3*
1 Instituto Politécnico Nacional-UPIITA, Av. Instituto Politécnico Nacional 2580. Barrio Laguna Ticomán, 07340. México D.F.
2 Instituto Tecnológico Superior de Tlaxco, Predio Cristo Rey Ex Hacienda de Xalostoc s/n Carretera Apizaco Tlaxco Km. 16.8 C.P.90250 Tlaxco Tlaxcala, México.
]]> 3 Benemérita Universidad Autónoma de Puebla-Facultad de Ingeniería Química, Ciudad Universitaria, San Manuel, Puebla, Código Postal 72570, México.* Autor para la correspondencia. E-mail: ernesto.chigo@correo.buap.mx
Recibido 1 de Septiembre, 2014;
Aceptado 22 de Octubre, 2015.
Resumen
Se realizan cálculos de primeros principios para estudiar nanotubos de nitruro de boro (BNNTs) armchair (5,5) y zig-zag (5,0) funcionalizados con quitosano. Se considera la influencia de los defectos atómicos mediante mono y di-vacancias así como el dopaje sustitucional con átomos de carbono. Se muestra que la aproximación de la densidad local en la teoría de los funcionales de la densidad es apropiada para describir estos sistemas. Los nanotubos de nitruro de boro armchair con divacancias, originalmente semiconductores, evolucionan a sistemas semimetálicos ante la presencia del quitosano, en los demás casos su carácter semiconductor se mantiene. Los nanotubos zig-zag son semimetálicos. La alta polaridad y la buena distribución de su carga permiten predecir su solubilidad y su posible dispersión en sistemas acuosos.
Palabras clave: nanotubos de BN, defectos puntuales, quitosano, teoría DFT.
Abstract
]]> First-principles calculations to study (5,5) armchair and (5,0) zig-zag boron nitride nanotubes (BNNTs) functionalized with chitosan are done. The influence of point defects such as mono and di-vacancies as well as the substitutional doping with carbon atoms are also considered. It is shown that the local density approximation within the density functional theory is appropriate to describe these systems. The armchair BNNT with di-vacancies, originally semiconductors, evolve to semimetal in the presence of chitosan; in other cases its semiconductor character is maintained. Zig-zag nanotubes are semimetallic. The high polarity and 1he broad charge distribution predict its solubillty and its possible dispersion in aqueous systems.Keywords: BN nanotubes, point defects, chitosan, DFT theory.
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Agradecimientos
Se agradece a la Vicerrectoria de Investigación y Estudios de Posgrado de la Benemérita Universidad Autónoma de Puebla el apoyo otorgado (proyecto: CHAE-ING15-G) y al Cuerpo Académico Ingeniería en Materiales de la Facultad de Ingeniería Química (BUAP-CA-177).
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