Lineer ve Lineer Olmayan Flor Katkılanmış Lityum Topaklarının Optik Özelliklerinin İncelenmesi

Bir flor atom katkılanmış lityum topaklarının lineer (LinF, n=1-8) ve lineer olmayan (LinF, n=2-8) kararlı yapılarının optik özellikleri, hibrit-Yoğunluk Fonksiyonel Teorisi (h-DFT) yardımıyla kuramsal olarak araştırılmıştır. Lineer LinF (n=1-8) topaklarının en kararlı izomerik yapıları Becke 3 Lee-Yang-Parr (B3LYP) fonksiyoneli ve Los Alamos National Laboratory -2 double zeta (Lanl2dz) temel seti kullanılarak elde edilmiştir. Literatürde rapor edilen lineer olmayan LinF (n=2-8) topaklarının taban durumu geometrik yapıları h-DFT / B3LYP / Lanl2dz teori seviyesinde kararlılıkları test edilmiştir. Elde edilen lineer ve lineer olmayan topakların global minimum yapılarına ait dipol moment (µ), statik ortalama polarizebilite (<α>), anizotropik polarizebilite (∆α) ve birinci dereceden statik toplam moleküler hiperpolarizebilite (β0) değerleri yine aynı metot ve temel set ile incelendi. Bu çalışma, yeni lineer ve lineer olmayan optik malzemelerin veya uygulamaların tasarımında çalışan deneysel araştırmacılara faydalı optik bilgiler verebilir.

The Investigation of Optical Properties of Linear and Non-linear Fluorine-Doped Lithium Clusters

The optical features of linear (LinF, n = 1-8) and non-linear (LinF, n = 2-8) stable structures of fluorine-doped lithium clusters were theoretically investigated with the help of hybrid-Density Functional Theory (h-DFT). The most stable isomeric structures of linear LinF (n = 1-8) clusters were obtained by using the Becke 3 Lee-Yang-Parr (B3LYP) functional and the Los Alamos National Laboratory -2 double zeta (Lanl2dz) basis set. The stabilities of ground state geometric structures of non-linear LinF (n = 2-8) clusters reported in the literature were tested at h-DFT / B3LYP / Lanl2dz level of theory. The dipole moment (µ), static mean polarizability (<α>), anisotropic polarizability (∆α) and molecular first order static total hyperpolarizability (β0) values of the obtained global minimum structures of linear and non-linear clusters were investigated with the same method and basis set. This study may give beneficial optical knowledge to the experimental researchers working in the design of new linear and non-linear optical materials or optical applications.

Keywords:

Cluster, Lithium, Fluorine DFT, Optical properties,

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