Talyum TInXm ve TInChm (n=1-3, m=1-3) moleküler yapılarının incelenmesi
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Dosyalar
Tarih
2015
Yazarlar
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Trakya Üniversitesi Fen Bilimleri Enstitüsü
Erişim Hakkı
info:eu-repo/semantics/openAccess
Özet
Bu tezde, talyum halojen (TlnXm ; X= F, Cl, Br, I) ve talyum kalgojen (TlnChm ; Ch=S, Se, Te) atomik kümelerinin moleküler, dinamik ve yapısal özellikleri ayrıntılı iyonik etkilesmeleri içeren moleküler dinamik simülasyon (MD) metodu kullanılarak incelenmistir. MD simülasyon çalısmalarında atomlararası etkilesmeleri tanımlamak için talyum halojen ve talyum kalgojen moleküllerinin yapı analizlerinde kullanılabilecek parametrelere sahip bir potansiyel model olusturulmus ve iyonlararası kuvvet modeli (IFM; “Interionic force model”) kullanılarak talyum halojen ve talyum kalgojen moleküllerinin bağ uzunlukları, bağ açıları ve titresim frekansları hesaplanmıstır. Ayrıca talyum halojenürlerin ve talyum kalgojenlerin sıvı fazdaki yapılarının daha iyi anlasılması için MD simülasyon metodu ile elde edilen IFM model potansiyeli kullanılarak talyum halojenürlerin ve talyum kalgojenlerin denge durumundaki moleküler yapıları ve geometrik sekilleri bulunmustur. Dncelenen sistemler için elde edilen sonuçlar literatürdeki diğer modeller ile karsılastırılmıstır. Bununla birlikte mikroskobik potansiyel modelden elde edilen sonuçlarla TlnXm (X= F, Cl, Br, I) ve TlnChm (Ch=S, Se, Te) moleküllerinin bağlanma enerjileri ve atomlar arası Vij ( rij ) çiftler etkilesme potansiyelleri hesaplanarak kendi aralarında karsılastırılmıstır. Bu tezde öne sürülen, iyonlararası kuvvet modeline dayalı moleküler dinamik simülasyon yönteminin talyum halojen ve talyum kalgojen moleküllerinin yapısal özelliklerini kabul edilebilir derecede doğru açıklayabileceği gösterilmistir.
Abstract
In this thesis, the molecular, dynamic and structurel features of thallium halid (TlnXm ; X= F, Cl, Br, I) and thallium chalcogen (TlnChm ; Ch=S, Se, Te) atomic clusters were analized by using Molecular Dynamics (MD) simulation method containing detailed ionic interaction. In the studies of MD simulation, to define interatomic interactions, a potantial model was constructed which has parameters which may be used in the structural analises of thallium halid and thallium chalcogen molecules. And using the Interionic Force Model (IFM), the bond lengths, bond angles and vibration frequencies of thallium halid and thallium chalcogen molecules were calculated. Also, in order to understand beter the liquid phase of structures of thallium halides and chalcogenides, using IFM model potantial which was deriven from MD simulation method, stabilized geometrical shapes and molecular structures of thallium halides and thallium chalcogenides were found. The results taken for the investigated systems were compared with the other models in literature. With also the result derived from microscopic potantial model, TlnXm (X= F, Cl, Br, I) and TlnChm (Ch=S, Se, Te) molecules bonding energies and interatomic pair interaction potantials Vij ( rij ) were calculated and they were compared within one another. In this thesis it was showed that molecular dynamics simulation metod based on Interionic Force Model proved the structural features of thallium halid and thallium chalcogen molecules correctly in an acceptable level.
Abstract
In this thesis, the molecular, dynamic and structurel features of thallium halid (TlnXm ; X= F, Cl, Br, I) and thallium chalcogen (TlnChm ; Ch=S, Se, Te) atomic clusters were analized by using Molecular Dynamics (MD) simulation method containing detailed ionic interaction. In the studies of MD simulation, to define interatomic interactions, a potantial model was constructed which has parameters which may be used in the structural analises of thallium halid and thallium chalcogen molecules. And using the Interionic Force Model (IFM), the bond lengths, bond angles and vibration frequencies of thallium halid and thallium chalcogen molecules were calculated. Also, in order to understand beter the liquid phase of structures of thallium halides and chalcogenides, using IFM model potantial which was deriven from MD simulation method, stabilized geometrical shapes and molecular structures of thallium halides and thallium chalcogenides were found. The results taken for the investigated systems were compared with the other models in literature. With also the result derived from microscopic potantial model, TlnXm (X= F, Cl, Br, I) and TlnChm (Ch=S, Se, Te) molecules bonding energies and interatomic pair interaction potantials Vij ( rij ) were calculated and they were compared within one another. In this thesis it was showed that molecular dynamics simulation metod based on Interionic Force Model proved the structural features of thallium halid and thallium chalcogen molecules correctly in an acceptable level.
Açıklama
Doktora Tezi
Anahtar Kelimeler
Moleküler Dinamik Simülasyonları, Talyum Kalgojenler, Talyum Halojenler, Dyonlararası Kuvvet Modeli, Interionic Force Model, Thallium Chalcogenides, Molecular Dynamics Simulations, Thallium Halides
