DFT investigation on electronic structure and NMR spectra of Ge4In2Si3C4H16 nanosemiconductor

In this work we presents the results of our DFT study of electronic structure and NBO analysis of Ge4In2Si3C4H16 molecule. In the first part of this work, we calculated the optimization energy to determine the most stable structure to find energy of Ge4In2Si3C4H16 system. It is then Our DFT calculation of the electronic structure allowed determination of the band gap and NMR spectra. The calculations were performed by using B3LYP, B1LYP, LSDA, B3PW91 and B3P86 with LANL2DZ basis set using Gaussian 09 package of program. The result of calculations of the NMR spectra for Ge4In2Si3C4H16 are presented

کلیدواژه ها:

DFT ، NMR spectra ، nano ، semiconductor ، Guassian