Table of Contents
Research Letters in Physics
Volume 2008 (2008), Article ID 879017, 4 pages
http://dx.doi.org/10.1155/2008/879017
Research Letter

Study of Magnesium Diboride Clusters Using Hybrid Density Functional Theory

Theoretical Chemistry and Computational Group, Department of Chemistry, University of Puerto Rico at Mayagüez, Mayagüez, PR 00681, USA

Received 25 September 2007; Accepted 31 October 2007

Academic Editor: Angel Rubio Secades

Copyright © 2008 D. Rodríguez et al. This is an open access article distributed under the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

Abstract

Using hybrid density functional theory and a relatively large basis set, the lowest energy equilibrium structure, vibrational spectrum, and natural orbital analysis were obtained for magnesium diboride clusters [(MgB2)x for 𝑥 = 1 , 2 , and 3]. For comparison, boron clusters [ B 𝑥 f o r 𝑥 = 2 , 4 , a n d 6 ] were also considered. The MgB2 and (MgB2)2 showed equilibrium structures with the boron atoms in arrangements similar to what was obtained for pure boron atoms, whereas, for (MgB2)3 a different arrangement of boron was obtained. From the population analysis, large electron density in the boron atoms forming the clusters was observed.