Thermal analysis for stability the nanocrystals ZnSe(diamantane)

Abstract

Abstract The chalcogenide structures are studied at nano scale theoretically, Znic Selenium is one of these structures studied theoretically by DFT, once as a diamantane(Zn7Se7 as cubic in solid state) or again diamondoids (Zn7S7H14), where similarity in formula but different from wurtziod (Zn7Se7) in stoichiometry at nano-limited, the molecules ZnSe diamantane are formed from change size. However both of the spectra and electronic properties of molecules ZnSe diamantane are calculated. In this work, used RB3LYP/3-611 G(p,d) as a base set, it can note that the blue shift of the Raman spectra, the energy gap 2.767 eV for ZnSe diamantane approach to the experimental values, the longitudinal optical of same structure is 208 cm−1, also maximum force and displacement of atoms are investigated. In this research, bond length is 2.46 Å, also investigated the effects on the surfaces of molecules.