شماره ركورد كنفرانس :
3834
عنوان مقاله :
Theoretical insight into the influence of alkali and alkali earth metals trapping inside carbon-boron-nitride heteronanoclusters on their electro-optical characteristics.
پديدآورندگان :
Hosseini Kosar hosany.kh02@yahoo.com Department of Chemistry, Faculty of Science, Shahid Chamran University of Ahvaz, Ahvaz, Iran; , Shakerzadeh Ehsan Department of Chemistry, Faculty of Science, Shahid Chamran University of Ahvaz, Ahvaz, Iran , Bamdad Mehrdad Department of Chemistry, Faculty of Science, Shahid Chamran University of Ahvaz, Ahvaz, Iran
كليدواژه :
Heteronanocluster , Alkali metals , Alkali earth metal , DFT calculation , Electro , optical
عنوان كنفرانس :
نوزدهمين سمينار شيمي فيزيك ايران
چكيده فارسي :
Density functional theory (DFT) calculations have carried out to investigate the nonlinear optical and electronic properties of the carbon-boron-nitride heteronanoclusters with formula by encapsulation with the alkali (Li, Na, K) and alkali earth (Be, Mg, Ca) metals. The results reveal that the encapsulation process induces first hyperpolarezibility of these clusters. Therefore, these clusters interacted with the metals could be introduced as a promising innovative nonlinear optical .carbon-boron-based nanomaterial
