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

Author(s):

Maryam Ahangari Givi , Jamshid Najafpour * , Khadijeh Kalateh

Message:
Article Type:
Research/Original Article (بدون رتبه معتبر)
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.

Keywords:

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

Language:
English
Published:
Journal of Physical and Theoretical Chemistry, Volume:12 Issue: 3, Autumn 2015
Pages:
257 to 264
https://www.magiran.com/p2024996  
سامانه نویسندگان
  • Corresponding Author (2)
    Jamshid Najafpour
    استادیار
    Najafpour، Jamshid
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