Theoretical Investigation of Nonlinear Optical Activities of LinI (n=2-8) and Lin (n=2-9) Clusters

Öz

The energetic and optical properties of the most stable geometric structures of lithium-iodide (LinI, n = 2 - 8) clusters and pure lithium (Lin, n = 2 - 9) clusters were examined within the framework of Density Functional Theory (DFT). The lowest energetically geometric structures of LinI (n = 2 - 8) and Lin (n = 2 - 9) clusters were obtained by using the Becke 3 Lee-Yang-Parr (B3LYP) functional and Los Alamos National Laboratory -2 double zeta (LANL2dz) basis set. In order to analyze the nonlinear optical features of lithium-iodide and pure lithium clusters, the static dipole moment (μ), average polarizability (˂α ˃) and first order total hyper polarizability (β0) parameters of the obtained global minimum structures of each cluster were computed. As a result of the analyzed polarizability data, Li3 and Li7I clusters indicated significant nonlinear optical activity responses when compared to the other researched pure lithium clusters or lithium-iodide clusters.

Anahtar Kelimeler

• Cluster,DFT,Lithium,Iodine,Optical Features

LinI (n=2-8) ve Lin (n=2-9) Topakların Doğrusal Olmayan Optik Aktivitelerinin Kuramsal Olarak İncelenmesi

Öz

Lityum-iyodür topakları (LinI, n = 2 - 8) ile saf lityum topaklarının (Lin, n = 2 - 9) en kararlı geometrik yapılarının enerjitiksel ve optik özellikleri Yoğunluk Fonksiyonel Teorisi (YFT) çerçevesinde incelenmiştir. LinI (n = 2 - 8) ve Lin (n = 2 - 9) topaklarının en düşük enerjili geometrik yapıları Becke 3 Lee-Yang-Parr (B3LYP) fonksiyoneli ve Los Alamos National Laboratory -2 double zeta (LANL2dz) baz seti kullanılarak elde edilmiştir. Lityum-iyodür ve saf lityum topaklarının doğrusal olmayan optik özellikleri analiz etmek için her bir topağa ait elde edilen global minimum yapılarının statik dipol moment (μ), ortalama kutuplanabilirlik (˂α˃) ve birinci dereceden toplam hiperkutuplanabilirlik (β0) parametreleri B3LYP/LANL2dz teorisinde hesaplandı. Analiz edilen kutuplanabilirlik verileri sonucunda Li3 ve Li7I topakları diğer incelenen saf lityum veya lityum-iyodür topaklarına göre kayda değer doğrusal olmayan optik aktivite tepkileri göstermişlerdir.

Anahtar Kelimeler

• Topak,YFT,Lityum,İyot,Optik Özellikler

Kaynakça

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