Theoritical investigation on NBO analysis, IR data and NMR spectra of (GaN) 4 nanosemiconductors

Gallium nitride (GaN) 4, as one of the wide band gap semiconductors has been the focused of research due to their applications in optoelectronics and highfrequency devices such as field effect transistors [1]. In this theoretical study, the (GaN) 4 systems have been investigated with the NBO analysis and ab initio DFT calculations using B3LYP, B3P86 and B3PW91 methods for calculations of IR frequencies, intensities and NMR spectra which are discussed. The basis set used were LANL2DZ which performed by Gaussian 98 package of programmed. The optimized structure and the symmetric point group of the clusters are shown in Fig. 1 with side and top views of this system. NBO results have been shown that the (GaN) 4 nanosemiconductor benefit from four-electron-four orbital interaction between occupied (donor) and empty (acceptor) orbital. All these methods are in good agreements with each otherʹs which are shown that the small band gap between HOMO and LUMO orbitals result in more electron interactions and voltage differences which caused the (GaN) 4 to be a good nanosemiconductor.