SMMCON (m + n _ 3) mikrotopaklarının yapısal, elektronik ve manyetik özellikleri : yoğunluk fonksiyoneli teorisi hesapları.

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Tezin Türü: Yüksek Lisans

Tezin Yürütüldüğü Kurum: Orta Doğu Teknik Üniversitesi, Türkiye

Tezin Onay Tarihi: 2013

Tezin Dili: İngilizce

Öğrenci: Nazan Kara

Danışman: ŞAKİR ERKOÇ

Özet:

Performing density functional theory calculations with many possible exchange correlational energy functionals, the most stable structures, symmetries, electronic, and magnetic properties of SmMCoN (M + N 3) microclusters have been studied in a systematic and statistical manner. Starting from the atoms of cobalt and samarium, dimers and trimers have been investigated in their ground states. The optimum geometries, binding energies, vibrational properties, possible dissociation channels, local magnetic moments and their enhancements with the growing size of the microclusters under study have been obtained. The calculations have been performed by using 13 DFT methods in the scope of present study.