THEORETICAL STUDY OF MOLYBDENUM CHEMISORPTION ON Si (111) AND Si(100) SURFACES

The chemisorptions of Mo on both Si(111) and Si(100) surfaces are investigated by the DV-Xα-SCF method. The results show that after overcoming a certain energy barrier the adsorbate Mo can penetrate the surface to form adamantine structure. The electronic states of chemisorption are calculated and compared with experimental results.