AB Initio Study of Molecular Struture, Energetic and Vibrational Spectra of (GaN)4 Nanosemiconductor

Document Type : Research Paper




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 their
fundamental importance in chemical and physical process. All calculation of this study is carried out
by Gaussian 98. Geometry optimization for (GaN)4 nanocluster are be fulfilled at B3LYP, B1LYP
and LSDA levels of theory with LANL2DZ basis set. Calculated are accomplished at 298 K. The
structures, energetic and thermodynamic properties and vibrational spectra will be discussed.