Conformational analysis and electronic structure of chiral carbon and carbon nitride nanotubes

• Published in: Materials research (São Carlos, São Paulo, Brazil) São Paulo, Brazil), 2011-12, Vol.14 (4), p.461-465
• Main Authors: Faria, Cristiano Geraldo de, Grassi, Mariza, Carvalho, Ana Claudia Monteiro
• Format: Article
• Language: English
• Subjects: chiral nanotubes; DFT; ENGINEERING, CHEMICAL; MATERIALS SCIENCE, MULTIDISCIPLINARY; METALLURGY & METALLURGICAL ENGINEERING; nitrogen; PM3
• ISSN: 1516-1439; 1980-5373; 1980-5373
• DOI: 10.1590/S1516-14392011005000067

Geometry and electronic structure of chiral carbon and carbon nitride (CNx) nanotubes were investigated through quantum chemical methods. Finite nanotubes with diameters ranging from 5 to 10 Å and containing up to 500 atoms were considered. CNx structures were built through random substitution of carbon atoms by nitrogen. The molecules were fully optimized by semi-empirical quantum chemical method (PM3). Our results show that the energy associated with nitrogen incorporation depends strongly upon the tube helicity and diameter. The doping of nanotubes with nitrogen contributes to reduce the stress caused by the small diameter of the studied systems. Density of States (DOS) results for pure carbon and CNx nanostructures, obtained through DFT and Hartree-Fock calculations, were analyzed. The introduction of nitrogen in the tube produce states in the gap region which characterizes the metallic behavior, as expected for these systems after N-doping.