Title of article :
Theoretical Investigation of Hyper-coordinate Planar Si Clusters in [SiMnHn]q (M = Cu, Ni and n = 4, 5, 6)
Author/Authors :
Ahangari-Givi, Maryam Department of Chemistry - Faculty of Science - Yadegar-e-Imam Khomeini (RAH) Shahre Rey Branch - Islamic Azad University , Najafpour, Jamshid Department of Chemistry - Faculty of Science - Yadegar-e-Imam Khomeini (RAH) Shahre Rey Branch - Islamic Azad University , Kalateh, Khadijeh Department of Chemistry - Faculty of Science - Yadegar-e-Imam Khomeini (RAH) Shahre Rey Branch - Islamic Azad University
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 nonplanar
substituents, with negative, neutral or positive atomic charge, using Density Functional Theory (DFT) at B3LYP/6-311+G (3df, p) computational level and then their thermodynamic stability were investigated by studying the obtained smallest vibrational frequencies and binding energy.
Keywords :
Thermodynamic stability , Density Functional Theory (DFT) , Si Clusters , Planar Si , Hyper-coordinate
Journal title :
Astroparticle Physics
