C20 FULLERENE CCl3 ADSORPSİYONUNUN TEORİK OLARAK İNCELENMESİ

Yıl 2020, Cilt: 8 Sayı: 1, 141 - 149, 23.03.2020

Ferhat Demiray

https://doi.org/10.29109/gujsc.652303

Öz

Bu çalışmada, Yoğunluk Fonksiyonel Teori (DFT) kullanılarak, C20 fullerene CCl3 (karbon triklorür) katkılanması ile elde edilen C20CCl3 molekülünün yapısal ve elektronik özellikleri incelendi. Yapılan hesaplamalarda adsorpsiyon enerjileri LDA ve GGA için sırası ile -4.17 eV ve -3.41 eV olarak elde edilmiştir. Optimize edilmiş C20CCl3 yapıda C – Cl atomları arasındaki bağ uzunluklarının CCl3 moleküler yapıdaki bağ uzunluklarına göre arttığı gözlemlenmiştir. CCl3 molekülünün fullerende bağlandığı karbon atomunun, fulleren yapı içinde bağ yaptığı diğer karbon atomları ile arasındaki bağ uzunluklarının da arttığı hesaplanmıştır. CCl3 ve fullerenin birleşmesi ile elde edilen moleküler yapıda GapHL değerleri LDA ve GGA için sırası ile 0.57 ve 0.73 eV olarak elde edilmiştir. C20CCl3 molekülü GapHL değerlerine göre hem LDA hemde GGA yaklaşımı için yarıiletken malzeme olarak değerlendirilebilir.

Anahtar Kelimeler

Yoğunluk Fonksiyonel Teori, C20 fulleren, CCl3 (karbon triklorür), Moleküler Yapılar

Kaynakça

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