Density functional study of ternary Ge-In-Si as a new nanosemiconductor molecule by NMR spectroscopy

In this theoretical study, thermodynamic properties, relative energies and NMR parameters of the Ge4In2Si3C4H16 novel compound have been calculated based on density functional theory at different levels of theory employing LANL2DZ basis set and comparison among these levels have been done to obtain the best result for this system. To perform structural stability of this compound the band gap was investigated and we have been found very good agreement among all these DFT levels of theory. Moreover Atomic charge of Ge4In2Si3C4H16nano semiconductor as function of σiso at different levels of theory in GIAO and CSGT was performed. All calculation of this study is carried out by Gaussian 98. Beside this all these emphasized on the existence of electron current in this structure which indicated the usage of this novel compound as a semiconductor

کلیدواژه ها:

Nano semiconductor ، DFT ، Thermodynamic property ، NMR parameters ، LUMO-HOMO band gap