The chemisorptions of Mo on both Si(111)and Si(100)surfaces are inves tiga ted by the DV-Xct-SCF met hod.The resul ts show that after overcoming a certain energy barrier the adsorbate Mo can penetrate the surface to f...The chemisorptions of Mo on both Si(111)and Si(100)surfaces are inves tiga ted by the DV-Xct-SCF met hod.The resul ts 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.展开更多
基金supported by the National Science Foundation of China。
文摘The chemisorptions of Mo on both Si(111)and Si(100)surfaces are inves tiga ted by the DV-Xct-SCF met hod.The resul ts 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.