AB Initio Study of Molecular Struture, Energetic and Vibrational Spectra of (GaN)4 Nanosemiconductor
محورهای موضوعی : Journal of Physical & Theoretical ChemistryE. Poumamdari 1 , M. khaleghian 2
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کلید واژه: Nanocluster, Semiconductor, Ab initio, IR, Vibrational Frequencies, Structure, _Energetic,
چکیده مقاله :
In recent years there has been considerable interest in the structures, energies and thermodynamics of(GaN)4 clusters and it is the subject of many experimental and theoretical studies because of theirfundamental importance in chemical and physical process. All calculation of this study is carried outby Gaussian 98. Geometry optimization for (GaN)4 nanocluster are be fulfilled at B3LYP, B1LYPand LSDA levels of theory with LANL2DZ basis set. Calculated are accomplished at 298 K. Thestructures, energetic and thermodynamic properties and vibrational spectra will be discussed.
