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| Format: | Artículo científico |
| Language: | es |
| Published: |
Universidad San Francisco de Quito
2013
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| Online Access: | https://www.redalyc.org/articulo.oa?id=726180834001 |
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Table of Contents:
- Estudio Teórico Cuanto Mecánico de Cristales Formados por Nanoclusters de Nitruro de Boro [BiNi , i = 12] V. Posligua C. Zambrano F. J. Torres Multidisciplinaria (Ciencias Naturales y Exactas) B12N12 H2 storage periodic structures boron nitride clusters Although it has been predicted that boron nitride clusters (i.e., BiNi, i = 12-24) are capable of forming stable periodic structures, little is known about the electronic and vibrational properties of these solids. In this work, a quantum mechanical study of the B12N12 system using periodic models is presented to theoretically characterize this material and determine its potential applications such as the ability to absorb guest molecules such as molecular hydrogen. All the calculations were performed with the program CRYSTAL09 using the B3LYP (HF-DFT hybrid functional) and a localized Gaussian-type basis set of different flexibility. Electrostatic potential maps of different planes of the B12N12 system showed that the crystalline structure has sites capable of hosting molecular species due to their low electron density. Moreover, the computed vibrational frequencies allowed the identification of well-defined zones of the IR-spectrum of this solid. 2013 artículo científico 1390-5384 https://www.redalyc.org/articulo.oa?id=726180834001 es http://www.redalyc.org/revista.oa?id=7261 Avances en Ciencias e Ingenierías application/pdf Universidad San Francisco de Quito Avances en Ciencias e Ingenierías (Ecuador) Num.1 Vol.5