Category: International Journal of Engineering Research & Applied Sciences,Vol 5, Number 1,2024

 

FREQUENCY-DEPENDENT POLARIZABILITY AND HYPERPOLARIZABILITY OF NOVEL GERMANIUM-PHENYL NANOCLUSTER: A DFT INVESTIGATION

Njapba S. Augustine1 and Galadanci M. S. Garba2  ABSTRACT DFT calculations of molecular structure parameters of [Ge9(C6H5)] nanostructure in the gas phase were performed using the hybrid functional B3LYP with Lanl2dz basis sets. Also, TD-DFT calculations were performed to obtain the optical properties of the nanostructure. Different parameters of theRead More