Raman mikrospektroskopi araştırmaları
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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 TlInS2, GeSe, klorobenzen(ClBz), serpantin minerali ve tunç olmak üzere beş farklı malzeme çalışılmıştır. Bunlardan TlInS2?nin birim hücre parametreleri, atomik koordinatları, fonon spektrumu, fonon durum yoğunluğu, Raman ve IR aktif modları hesaplanmıştır. Yapılan tüm hesaplamalar daha önce yapılmış deneysel verilerle kıyaslanmış ve uyumlu sonuçlar elde edilmiştir. Isı kapasitesinin sıcaklığa bağlılığı da deneylerle yakın değerlere sahiptir. GeSe iki tabakalı ince filmlerin yüzey fonon spektrumları ve fonon durum yoğunluğu hesaplanmıGtır. Hesaplamalarda DFPT çerçevesinde ABINIT yazılım paketi ve Norm korunumlu pseudopotansiyel kullanılmıGtır. Arkeolojik kazılarda çıkan bazı kalıntıların klorobenzen, serpantin minerali ve tunç içerdiği Raman Spektrumları incelenerek bulunmuştur ve daha önceki yapılan deneylerle karşılaştırıldığında benzer spektrumlar elde edilmiştir. ClBz için Gaussian paket programı ile hesaplama da yapılmış ve teorik sonuçlarda da yakınlık görülmüştür.
Abstract
In this thesis five different materials, including TlInS2, GeSe, chlorobenzene (clbz), serpantine mineral and bronze studied. The unit cell parameters, atomic coordinates, phonon spectrum, phonon density of states, the Raman and IR active modes of TlInS2 were calculated. All calculations were compared with results of the experimental data previously made and consistent results were obtained. The temperature dependence of the heat capacity is closer values with experiments. Phonon spectra and phonon density of states of the surface phonons in two-layer thin films of GeSe was calculated. Within the framework of DFPT (Density Functional Perturbation Theory) of the calculations, ABINIT software package and Norm conserving pseudopotentials were used. Archaeological excavations in the some of ruins, that are contained chlorobenzene, serpantine mineral and bronze was found by examining the Raman spectra and similar spectra were obtained as compared to the previous experiments. The calculations made with the Gaussian package programme for ClBz and was found to be in proximity to the theoretical result.
Abstract
In this thesis five different materials, including TlInS2, GeSe, chlorobenzene (clbz), serpantine mineral and bronze studied. The unit cell parameters, atomic coordinates, phonon spectrum, phonon density of states, the Raman and IR active modes of TlInS2 were calculated. All calculations were compared with results of the experimental data previously made and consistent results were obtained. The temperature dependence of the heat capacity is closer values with experiments. Phonon spectra and phonon density of states of the surface phonons in two-layer thin films of GeSe was calculated. Within the framework of DFPT (Density Functional Perturbation Theory) of the calculations, ABINIT software package and Norm conserving pseudopotentials were used. Archaeological excavations in the some of ruins, that are contained chlorobenzene, serpantine mineral and bronze was found by examining the Raman spectra and similar spectra were obtained as compared to the previous experiments. The calculations made with the Gaussian package programme for ClBz and was found to be in proximity to the theoretical result.
Açıklama
Doktora Tezi
Anahtar Kelimeler
Yarıiletken Yüzeyler, Yüzey Dinamikleri, Yoğunluk Fonksiyoneli Teorisi, Gaussian, ABINIT, Raman, IR, Yüzey Yapısı, Semiconductor Surfaces, Surface Dynamics, Density-Functional Theory, Surface Structure
