Theoretical Quantum-mechanic study of crystals formed by Boron Nitride nanoclusters [B<sub><em>i</em></sub>N<sub><em>i</em></sub>, <em>i</em> = 12]

<p>Although it has been predicted that boron nitride clusters (i.e., B<em><sub>i</sub></em>N<em><sub>i</sub></em>, <em>i</em> = 12-24) are capable of forming stable periodic structures, little is known about the electronic and vibrati...

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Bibliographic Details
Main Authors: Víctor Posligua, Cesar H. Zambrano, Fernando Javier Torres
Format: Article
Language:English
Published: Universidad San Francisco de Quito USFQ 2013-04-01
Series:ACI Avances en Ciencias e Ingenierías
Subjects:
Online Access:http://revistas.usfq.edu.ec/index.php/avances/article/view/111
Description
Summary:<p>Although it has been predicted that boron nitride clusters (i.e., B<em><sub>i</sub></em>N<em><sub>i</sub></em>, <em>i</em> = 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 B<sub>12</sub>N<sub>12</sub> 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 B<sub>12</sub>N<sub>12</sub> 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.</p>
ISSN:1390-5384
2528-7788