Studies for Chemisorption by means of Surface GF Theory of Perturbation Chemisorption of Hydrogen on （001） Surface of bcc and fcc Transition Metals

The LCAO-TB-GF（linear combination of atomic orbital-stight binding-Green’s function） method have been employed to study the chemisorption of hydrogen on （001） surface of bcc and fcc transition metals. E_CA, chemisorption energy, is replaced with E_HYB, hybridization energy of the hydrogen 1s level with d-band, innum erical calculations. Then surface Green’s functions, changes in density of states due to chemisorption and indirect interaction energies between adatoms have been calculated. Deduced by us two-dimensional lattice of adatoms for H/W（001） system and H/Ni（001） system is in relatively good agreement with experiments.