SU-SİLİKA YÜZEY ETKİLEŞİMİNDE PBE VE SCAN FONKSİYONLARININ KARŞILAŞTIRILMASI
Silikanın alfa kuvars fazının su ile etkileşimi yoğunluk fonksiyonel teorisi ile moleküler düzeyde incelenmiştir. PBE ve SCAN fonksiyonelleri ile oluşturulan ilk prensip hesaplamalarında su molekülü Si atomları aracılığıyla alfa kuvars fazının 1000 yüzeyine bağlanmıştır. Yüzeyde Si-H bağının kurulduğu durumlarda tek bacak yöneliminin en uygun bağlama geometrisi olduğu bulunmuştur. Hesaplamalar, PBE fonksiyonelinin, SCAN fonksiyoneline göre biraz daha iyi bağlanma değerleri verdiğini göstermektedir.
COMPARISON OF PBE AND SCAN FUNCTIONALS ON WATER-SILICA SURFACE INTERACTION
Interaction of alpha quartz phase of silica with water is investigated at the molecular level using density functional theory. First principles calculations were performed with PBE and SCAN functionals for similar binding geometries of water. It was found that water molecule binds to the 1000 surface of the alpha quartz phase from the Si atoms. Single leg orientation of water is the most favorable binding geometry of water on silica where an Si-H bond is established on the surface. The calculations show that PBE functional gives slight over bonding values as compared to the SCAN functional.
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| Bibtex | @araştırma makalesi { jauist1042304, journal = {Journal of Amasya University the Institute of Sciences and Technology}, issn = {2717-8900}, address = {Amasya University}, publisher = {Amasya Üniversitesi}, year = {2021}, volume = {2}, number = {2}, pages = {42 - 49}, doi = {10.54559/jauist.1042304}, title = {COMPARISON OF PBE AND SCAN FUNCTIONALS ON WATER-SILICA SURFACE INTERACTION}, key = {cite}, author = {Evecen, Meryem and Ozcelik, Ongun} } |
| APA | Evecen, M. & Ozcelik, O. (2021). COMPARISON OF PBE AND SCAN FUNCTIONALS ON WATER-SILICA SURFACE INTERACTION . Journal of Amasya University the Institute of Sciences and Technology , 2 (2) , 42-49 . DOI: 10.54559/jauist.1042304 |
| MLA | Evecen, M. , Ozcelik, O. "COMPARISON OF PBE AND SCAN FUNCTIONALS ON WATER-SILICA SURFACE INTERACTION" . Journal of Amasya University the Institute of Sciences and Technology 2 (2021 ): 42-49 < |
| Chicago | Evecen, M. , Ozcelik, O. "COMPARISON OF PBE AND SCAN FUNCTIONALS ON WATER-SILICA SURFACE INTERACTION". Journal of Amasya University the Institute of Sciences and Technology 2 (2021 ): 42-49 |
| RIS | TY - JOUR T1 - SU-SİLİKA YÜZEY ETKİLEŞİMİNDE PBE VE SCAN FONKSİYONLARININ KARŞILAŞTIRILMASI AU - MeryemEvecen, OngunOzcelik Y1 - 2021 PY - 2021 N1 - doi: 10.54559/jauist.1042304 DO - 10.54559/jauist.1042304 T2 - Journal of Amasya University the Institute of Sciences and Technology JF - Journal JO - JOR SP - 42 EP - 49 VL - 2 IS - 2 SN - 2717-8900- M3 - doi: 10.54559/jauist.1042304 UR - Y2 - 2021 ER - |
| EndNote | %0 Journal of Amasya University the Institute of Sciences and Technology COMPARISON OF PBE AND SCAN FUNCTIONALS ON WATER-SILICA SURFACE INTERACTION %A Meryem Evecen , Ongun Ozcelik %T COMPARISON OF PBE AND SCAN FUNCTIONALS ON WATER-SILICA SURFACE INTERACTION %D 2021 %J Journal of Amasya University the Institute of Sciences and Technology %P 2717-8900- %V 2 %N 2 %R doi: 10.54559/jauist.1042304 %U 10.54559/jauist.1042304 |
| ISNAD | Evecen, Meryem , Ozcelik, Ongun . "COMPARISON OF PBE AND SCAN FUNCTIONALS ON WATER-SILICA SURFACE INTERACTION". Journal of Amasya University the Institute of Sciences and Technology 2 / 2 (Aralık 2021): 42-49 . |
| AMA | Evecen M. , Ozcelik O. COMPARISON OF PBE AND SCAN FUNCTIONALS ON WATER-SILICA SURFACE INTERACTION. Journal of Amasya University the Institute of Sciences and Technology. 2021; 2(2): 42-49. |
| Vancouver | Evecen M. , Ozcelik O. COMPARISON OF PBE AND SCAN FUNCTIONALS ON WATER-SILICA SURFACE INTERACTION. Journal of Amasya University the Institute of Sciences and Technology. 2021; 2(2): 42-49. |
| IEEE | M. Evecen ve O. Ozcelik , "COMPARISON OF PBE AND SCAN FUNCTIONALS ON WATER-SILICA SURFACE INTERACTION", , c. 2, sayı. 2, ss. 42-49, Ara. 2021, doi:10.54559/jauist.1042304 |
- ISSN: 2717-8900
- Yayın Aralığı: Yılda Yılda 2 Sayı
- Yayıncı: Amasya Üniversitesi
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