شماره ركورد كنفرانس :
4046
عنوان مقاله :
DFT study of endohedral and adsorbed alkali metals effects on electronic properties and NLO of Zn12O12 nanocluster
عنوان به زبان ديگر :
DFT study of endohedral and adsorbed alkali metals effects on electronic properties and NLO of Zn12O12 nanocluster
پديدآورندگان :
Tahmaszade Fatemeh f.tahmaszade@yahoo.com Lorestan University , Shamlouei Hamid Reza shamlouei.ha@lu.ac.ir Lorestan University ;
كليدواژه :
Zn12O12 nanocluster , alkali metal , NLO , DFT , first Hyperpolarizability
عنوان كنفرانس :
چهارمين كنفرانس بين المللي نوآوري هاي اخير در شيمي و مهندسي شيمي
چكيده فارسي :
In present study the influence of alkali metals inside the Zn12O12 nanocluster as well as on its surface was studied by DFT method. It was shown that in presence of alkali atoms the Eg was narrowed but the alkali atoms in center of nanocage have larger influence in comparison to the alkali atoms placed on the surface of nanocage. It was demonstrated that encapsulating the alkali atoms inside the Zn12O12 nanocluster had no considerable effect on their polarizability and first hyperpolarizability. On the other hand putting the alkali atoms on the surface of Zn12O12 nanocluster leads to an extremely large enhancement in polarizability and first hyperpolarizability value. Especially the value of ≈ 88000 a.u. was obtained for first hyperpolarizability of the Zn12O12 nanocluster with K atom on its surface. It seems that Zn12O12 nanocluster with K atom among the considered alkali metals had considerable NLO response.
چكيده لاتين :
In present study the influence of alkali metals inside the Zn12O12 nanocluster as well as on its surface was studied by DFT method. It was shown that in presence of alkali atoms the Eg was narrowed but the alkali atoms in center of nanocage have larger influence in comparison to the alkali atoms placed on the surface of nanocage. It was demonstrated that encapsulating the alkali atoms inside the Zn12O12 nanocluster had no considerable effect on their polarizability and first hyperpolarizability. On the other hand putting the alkali atoms on the surface of Zn12O12 nanocluster leads to an extremely large enhancement in polarizability and first hyperpolarizability value. Especially the value of ≈ 88000 a.u. was obtained for first hyperpolarizability of the Zn12O12 nanocluster with K atom on its surface. It seems that Zn12O12 nanocluster with K atom among the considered alkali metals had considerable NLO response
