SU-SİLİKA YÜZEY ETKİLEŞİMİNDE PBE VE SCAN FONKSİYONLARININ KARŞILAŞTIRILMASI

Abstract

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.