DFT study of single water molecule adsorption on the (100) and (101) surfaces of KH2PO4

摘要: Potassium dihydrogen phosphate (KH2PO4; KDP) is a widely used non-linear optical material. A critical issue associated with KDP crystals that the water molecules in environment inevitably adhere to surface and affect electronic physical properties. In order understand how interacts surface, adsorption of single molecule on external surfaces crystal, including (100) (101) surfaces, was theoretically investigated based density functional theory (DFT) method. The most favorable sites both were considered energy. electron difference partial states calculated analyze bond formation during process. It found can be adsorbed two different ways—forming hydrogen bonds O H atoms or forming an O–K chemical K surface. We also pulling effect between high potential play dominating role