Study on Characterization of (GaN) 4 Compounds in Point of Nanosensor Molecules

We have been studied characterizations of (GaN) 4 as new semiconductor molecules by means of hybriddensity functional theory methods. Thermodynamic and electronic properties of these novel compounds werecalculated using density functional theory (DFT) employing PG96LYP, B3PW91 and B3P86 levels of theory withLANL2DZ basis sets is carried out by Gaussian 98. Geometry optimization for this system has been done, and thenNBO analysis, HOMO and LUMO energies, dipole moment, electronic potential and voltage differences and totalatomic charge were done.

کلیدواژه ها:

Nanosensor ، Semiconductor ، DFT ، NBO ، Electronic potential ، Voltage differences