Conformación axial ecuatorial: Estudios confirman que en la conformación axial Los enlaces por puentes de hidrógeno con el oxígeno forman la estructura. Interconversion silla-silla Proceso rápido (energía de activación = 45 kJ/mol (11 kcal/mol) Todos los enlaces axiales se tornan ecuatoriales y vice versa. Los enlaces Ti-O-Ti, crean ángulos 2θ mientras que los enlaces O-Ti-O ángulos distancia entre enlaces Ti-O ecuatorial deq y axial dax del octaedro TiO6.

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Exchange and correlation effects on the structural and electronic properties of TiO 2 on the rutile phase.

In this work, we study the structural and electronic properties of TiO 2 in the rutile phase based on first principles calculations. En la figura 1 se muestra la estructura cristalina del TiO 2 ecuatpriales la fase rutilo.

Estructura y Estereoquímica de Alcanos – ppt video online descargar

Siendo el PBE, el funcional con mejor concordancia. Swamy, and Nicholas M. Smith, “Structural-electronic relationships in inorganic solids: Wyckoff, “Crystal Structures”, 2nd ed. Interscience, New York, vol.

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Estructura y Estereoquímica de Alcanos

Dickson, “Structural and thermal parameters for rutile and anatase”, Acta Crystallographica Section B: Adamo, “Density functional theory analysis of the structural and electronic properties of TiO2 rutile and anatase polytypes: Performances of different exchange-correlation functionals”, The Journal of Chemical Physicsvol.

Wei, “Effective band gap narrowing of anatase TiO2 by strain along a soft crystal direction”, Applied Physics Lettersvol.

Chelikowsky, “Structural and electronic properties of titanium dioxide”, Physical Review Bvol. Zunger, “Self-interaction correction to density-functional approximations for many-electron systems”, Physical Review Bvol.

Fiolhais, “Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation”, Physical Review Bvol.

Norskov, “Improved adsorption energetics within density-functional theory using revised Perdew-Burke-Ernzerhof axiaels, Physical Review Bvol 59, pp.

Scuseria, “Climbing the Density Functional Ladder: Andersen, “Band theory and Mott insulators: Hafner, “Ab initio molecular dynamics for liquid metals”, Physical Review Bvol. Physical Review Bvol.

Murnaghan, “The compressibility of media under extreme pressures”, Proceedings of the National Academy Sciencevol. Staun Olsen, and J.

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Abstract In this work, we study the structural and electronic properties of TiO 2 in the rutile phase based on first principles calculations. Avenida Central del Norte Pbx. How to cite this article.