|approved||abstract.pdf||2015-03-27 19:16:31||Ramses Salazar-A.|
Author: Ramses V. Salazar-A.
Requested Type: Poster
Submitted: 2015-03-13 18:19:54
Co-authors: R. A.Vazquez-Nava, H. E.Lopez-Aviles, G.H.Cocoletzi
Centro de Investigaciones en Optica
Loma del Bosque 115
Leon, Guanajuato 37150
We present ab initio calculations to investigate the absorption properties and the second harmonic generation (SHG) response, of three amino acids and four nitrogeneus bases: glycine, serine, cysteine, guanine, uracil, thymine and cytosine on the inner surface of boron nitride nanotubes (BNNTs). The nanotube that encapsulate the molecules is zigzag (12,0) BNNT B72N72H24 . At first, we study the behavior of the binding energy of this organic molecules with the inner walls of the BNNT, we also calculate the electronic Density of States (DOS) for each optimized structure. Calculations have been performed using density functional theory (DFT) within the local-density approximation (LDA) together with the GW Green function method to determine the band gap. In order to calculate the nonlinear optical response, a length gauge approach has been used, along with the scissors correction to obtain the nonlinear susceptibility of the organic molecules encapsulated within the BNNTs.