A Computational Study of AlF3 and ACF Surfaces

摘要: By applying first principles density functional theory (DFT) methods, different metal fluorides and their surfaces have been characterized. One of the most investigated is AlF3 in polymorphs. Its chloride-doped analogon AlClxF3−x (ACF) has recently attracted much attention due to its application catalysis. After presenting a summary first-principle studies on bulk surface properties main group fluorides, we will revisit problem stability α -AlF3 extend investigation counterparts simulate amorphous ACF. For each material, considered ten cuts with respective terminations. We found that terminations ( 01 1 ¯ 0 ) 11 2 yield stable for chlorine substituted surfaces. A potential equilibrium shape crystal both ACF visualized by Wulff construction.