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Journals / Bilecik Şeyh Edebali Üniversitesi Fen Bilimleri Dergisi / 2019 / Cilt: 6 Özel Sayı

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

Lineer ve Lineer Olmayan Flor Katkılanmış Lityum Topaklarının Optik Özelliklerinin İncelenmesi

Arslan Ünal(BİLECİK ŞEYH EDEBALİ ÜNİVERSİTESİ, FEN-EDEBİYAT FAKÜLTESİ, FİZİK BÖLÜMÜ)0000-0002-5857-7318
Selçuk Güvenir(BİLECİK ŞEYH EDEBALİ ÜNİVERSİTESİ, FEN BİLİMLERİ ENSTİTÜSÜ)0000-0001-6322-988X
Pages
146–152
Publication Date
2019-09-30
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AI Summary & Key Takeaways

AI Insight
⚡ TL;DR(Too Long; Didn't Read)

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.

📌 3 Key Takeaways

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Objective & Hypothesis:The optical features of linear (Li n F, n = 1-8) and non-linear (Li n F, n = 2-8) stable structures of fluorine-doped lithium clusters were theoretically investigated with the help of hybrid-Density Functional Theory (h-DFT).
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Key Findings & Data:The most stable isomeric structures of linear Li n F (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.
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Conclusion & Impact: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.
🔬Design:Araştırma Makalesi
📍Scope:Comprehensive Sample
⚙️Variables:Topak · Lityum · Flor

Abstract

The optical features of linear (Li n F, n = 1-8) and non-linear (Li n F, 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 Li n F (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 Li n F (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 (β 0 ) 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.

Özet

Bir flor atom katkılanmış lityum topaklarının lineer (Li n F, n=1-8) ve lineer olmayan (Li n F, n=2-8) kararlı yapılarının optik özellikleri, hibrit-Yoğunluk Fonksiyonel Teorisi (h-DFT) yardımıyla kuramsal olarak araştırılmıştır. Lineer Li n F (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 Li n F (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 (β 0 ) 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.

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Cite This Article

Ünal, A., Güvenir, S., *, A. Ü. (2019). The Investigation of Optical Properties of Linear and Non-linear Fluorine-Doped Lithium Clusters. Bilecik Şeyh Edebali Üniversitesi Fen Bilimleri Dergisi, Cilt: 6 Özel Sayı, 146–152. https://doi.org/10.35193/bseufbd.588173

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