Hamid Reza Shamlouei - Chemistry Department, Lorestan University, Khorram abad, Iran

Nonlinear optical materials have been the subject of intense research in the past decadesbecause of their potential applications in technological applications such as optical switching,signal processing, information storage, optical communication, laser technology, chemical andbiological species detection [1,2]. In this research the structure, electrical and optical properties ofB12N12, MSO4@B12N12 (M=Cu, Fe, Ni and Zn) were calculate to discover the influence of thesesulfate salts on B12N12 properties. As the result it was shown that adsorption of these salts onB12N12 is very exothermic. Additionally it was illustrated that these salts reduces the value of Egof pristine nanocage. It was shown that the polarizability which corresponds to linear opticalproperties of nanocage was increase as the result of sulfate salts adsorption on B12N12 nanocage.Finally it was depicted that these salts have intense effect on non-linear optical properties (firsthyperpolarizability). The result of this research is very useful because of the higher possibility ofsalt interaction with B12N12 nanocage.

B12N12 Nanocage, Sulfate Salts, Adsorption, Hyperpolarizability, NLO