SW -Xa-SCF METHOD CALCULATION FOR HYDROGEN CHEMISORPTION ON Al(111) SURFACE
H在Al(111)面上吸附的多重散射Xα自洽计算

The chemisorptions for H/A1(111) with bridge site and top site models are studied by SCF-Xa scattered wave method. It is shown that the binding energy for the top site model is more favorable to that for the bridge model. In the case of top site chemi-sorption, the bonding properties between the adatom H and the substrate are discussed in some detail.