C20 FULLERENE CCl3 ADSORPSİYONUNUN TEORİK OLARAK İNCELENMESİ

Ferhat Demiray

doi:10.29109/gujsc.652303

C20 FULLERENE CCl3 ADSORPSİYONUNUN TEORİK OLARAK İNCELENMESİ

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

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Details

Primary Language

Turkish

Subjects

Metrology, Applied and Industrial Physics , Chemical Engineering

Journal Section

Research Article

Authors

Ferhat Demiray ^*
0000-0002-4071-9285
Türkiye

Publication Date

March 23, 2020

Submission Date

November 28, 2019

Acceptance Date

February 4, 2020

Published in Issue

Year 2020 Volume: 8 Number: 1

DOI

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

IZ

https://izlik.org/JA43AT48XD

Cite

RIS / Bibtex

APA

Demiray, F. (2020). C20 FULLERENE CCl3 ADSORPSİYONUNUN TEORİK OLARAK İNCELENMESİ. Gazi Üniversitesi Fen Bilimleri Dergisi Part C: Tasarım Ve Teknoloji, 8(1), 141-149. https://doi.org/10.29109/gujsc.652303