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Study the Effect of Amino Radicals on the Electronic Properties of Silabutadiene Rings | ||
| Journal of University of Babylon | ||
| Article 1, Volume 21, Issue 7, 2013, Pages 2498-2509 | ||
| Authors | ||
| Hayder M. Abduljalil; Hussein Fadhul Hussein | ||
| Abstract | ||
| The present work deals with the electronic structure of inorganic molecules in form ring, containing semiconductor atoms. Cyclobutadiene is the original ring before adding the silicon atoms and amino radicals. The present study includes six ring molecules . One quantum method is used to find the electronic properties of the studied molecules; it's: density functional theory with B3LYP/3-21G** level, it used to investigate the ionizations potential, electron affinity, chemical potential, total energy, energy gap, dipole moment and hardness. Calculations are carried out by employing the Gaussian 2003 program. The silabutadiene molecules are more reactive, also hardness and energy gap decrease with increasing of silicon atoms and amino radicals added compare with the original ring, this means that adding silicon atoms lead to new electronic materials . | ||
| Keywords | ||
| Silabutadiene; Energy gap; ionization potential; Electron Affinity; chemical potential; IR spectra | ||
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