Theoretical Investigation of Hyper-coordinate Planar Si Clusters in [SiMnHn]q (M = Cu, Ni and n = 4, 5, 6)

Subject Areas : Journal of Physical & Theoretical Chemistry

Maryam Ahangari-Givi ¹ , Jamshid Najafpour ² , Khadijeh Kalateh ³

1 - Department of Chemistry, Faculty of Science, Yadegar-e-Imam Khomeini (RAH) Shahre Rey Branch, Islamic Azad University, Tehran, P.O. Box: 18155-144, Iran
2 - Department of Chemistry, Faculty of Science, Yadegar-e-Imam Khomeini (RAH) Shahre Rey Branch, Islamic Azad University, Tehran, P.O. Box: 18155-144, Iran
3 - Department of Chemistry, Faculty of Science, Yadegar-e-Imam Khomeini (RAH) Shahre Rey Branch, Islamic Azad University, Tehran, P.O. Box: 18155-144, Iran

Received: 2015-08-21 Accepted : 2015-10-21 Published : 2015-12-20

Keywords: Hyper-coordinate, Planar Si, Si Clusters, Density Functional Theory (DFT, Thermodynamic stability,

Abstract :

In this study, the geometries of the [SiNinHn]q and [SiCunHn]q clusters, (n = 4,5,6 and q = 0,+1,-1) complexes have been optimized to form complexes with four, five and six planar and nonplanarsubstituents, with negative, neutral or positive atomic charge, using Density FunctionalTheory (DFT) at B3LYP/6-311+G (3df, p) computational level and then their thermodynamicstability were investigated by studying the obtained smallest vibrational frequencies andbinding energy.