Study the Electronic Structure of Tetragermanium-Cyclobutane Molecule Density Functional Theory | ||
| Journal of University of Babylon | ||
| Article 1, Volume 22, Issue 1, January 2014, Pages 507-515 | ||
| Authors | ||
| Mostafa Salim Mohammed; Hayder M. Abduljalil | ||
| Abstract | ||
| This work reports a theoretical study to investigate the electronic structure and electronic properties for a saturated molecules group by using density functional theory (DFT) at B3LYP level with bases set 6-31G. Cyclobutane molecule is original molecule before substitute carbon atoms by germanium atoms. The effect of substitute on cyclobutane molecule discussed based on the calculated electronic properties. The electronic properties included total energy, energy gap, ionization potential, electronic affinity, hardness, softness, electronegativity and electrophilicity, have been found with varying differences for each molecule, with comprehensive analysis of the calculated highest-occupied (Homo) and lowest-unoccupied orbital (Lumo) energies. These calculations have performed using Gaussian 03 package. | ||
| Keywords | ||
| Cyclobutane; DFT; Energy gap; ionization potential | ||
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