İki boyutlu altın nanotopakların yoğunluk fonksiyonel teorisi ile incelenmesi
Küçük Resim Yok
Tarih
2023
Yazarlar
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Dergi ISSN
Cilt Başlığı
Yayıncı
Trakya Üniversitesi
Erişim Hakkı
info:eu-repo/semantics/openAccess
Özet
Bu tezde, iki boyutlu katkısız ve katkılı Altın (Au) metalik nanotopakların geometrik, elektrik ve elektronik, doğrusal olmayan optik (NLO) özellikleri, birinci prensipten yoğunluk fonksiyonel teorisi (DFT) hesaplamaları kullanılarak incelenmiştir. Bu amaçla katkısız farklı geometriye sahip iki boyutlu (2D) Altın nano topakları (Aun+1, n+1=2-11) ile mangan (Mn) atomu katkılanmış Altın nanotopakları MnAun ele alınmıştır. Yoğunluk fonksiyonel teorisi (DFT) kullanılarak optimize edilmiş olan 2D katkısız Aun+1 ve katkılı MnAun nanotopaklarının yük analizi, moleküler elektrostatik potansiyel (MEP) yüzeyleri, HOMO-LUMO sınır moleküler orbital (FMO) leri ve lineer olmayan optik özellikleri verilmektedir. Katkısız 2D Aun+1 nanotopakları içerisinde Au9'un en yüksek hiper polarizabiliteye sahip olduğu; polarizabilite ve anisotropik polarizabilite deperlerinin atom sayısı ile arttığı bulunmuştur. Mn katkılı MnAun (n=7-10) nanotopaklarının doğrusal olmayan optik özelliklerinin (NLO) Mn atomunun katkılanmasından oldukça etkilendiği MnAu7, MnAu8 ve MnAu10 nanotopaklarının anizotropik ve hiperpolarizabilite değerlerinin diğer çalışılanlara göre yüksek olduğu gözlemlendi. Böylece DFT yöntemi ile analiz edilen NLO özelliklerine göre kanser araştırmalarında moleküler magnet olarak kullanılabilmeye aday 2D MnAun nanotopaklarının geometrik, elektiksel ve elektronik özellikleri belirlendi.
Geometric, electrical and electronic, nonlinear optical (NLO) charasterics of two- dimensional anisotropic undoped and doped Gold (Au) metallic nano-clusters were researched by utilizing first-principle density functional theory (DFT) calculations in present thesis. For this purpose, two-dimensional (2D) gold nano-clusters (Aun+1, n+1=2- 11) with different geometry without additives and MnAunn gold nano-clusters doped with manganese (Mn) atoms were discussed. The charge population analysis, molecular electrostatic potential (MEP) surfaces, HOMO-LUMO frontier molecular orbitals, non- lineer optical (NLO) properties of 2D undoped Aun+1 and doped MnAunn nano-clusters optimized using density functional theory (DFT) were investigated. Among the undoped 2D Aun+1 nanoclusters, the Au9 had the highest hyperpolarizability; Polarizability and anisotropic polarizability values were found to increase with the atomic number of nanoclusters. It was observed that the NLO of Mn-doped MnAun (n=7-10) nanoclusters were highly affected by the Mn dopping, and the anisotropic and hyperpolarizability values of MnAu7, MnAu8 and MnAu10 nanoclusters were higher than the others. Thus, according to the NLO properties analyzed by DFT method, the geometric, electrical and electronic properties of 2D MnAun nanoclusters, which can be used as molecular magnets in cancer research, were determined
Geometric, electrical and electronic, nonlinear optical (NLO) charasterics of two- dimensional anisotropic undoped and doped Gold (Au) metallic nano-clusters were researched by utilizing first-principle density functional theory (DFT) calculations in present thesis. For this purpose, two-dimensional (2D) gold nano-clusters (Aun+1, n+1=2- 11) with different geometry without additives and MnAunn gold nano-clusters doped with manganese (Mn) atoms were discussed. The charge population analysis, molecular electrostatic potential (MEP) surfaces, HOMO-LUMO frontier molecular orbitals, non- lineer optical (NLO) properties of 2D undoped Aun+1 and doped MnAunn nano-clusters optimized using density functional theory (DFT) were investigated. Among the undoped 2D Aun+1 nanoclusters, the Au9 had the highest hyperpolarizability; Polarizability and anisotropic polarizability values were found to increase with the atomic number of nanoclusters. It was observed that the NLO of Mn-doped MnAun (n=7-10) nanoclusters were highly affected by the Mn dopping, and the anisotropic and hyperpolarizability values of MnAu7, MnAu8 and MnAu10 nanoclusters were higher than the others. Thus, according to the NLO properties analyzed by DFT method, the geometric, electrical and electronic properties of 2D MnAun nanoclusters, which can be used as molecular magnets in cancer research, were determined
Açıklama
Yüksek Lisans
Anahtar Kelimeler
Fizik ve Fizik Mühendisliği, Physics and Physics Engineering
