The surface relaxation and band structure of Mo(112)

The experimental and theoretical surface band structures of Mo(112) are compared. This surface band structure mapping is presented with corrections included for the lattice relaxation of the Mo(112) surface. Quantitative low energy electron diffraction (LEED) has been used to determine the details of the Mo(112) surface structure. The first layer contraction is 14.9% by LEED intensity versus voltage analysis and is in general agreement with the 17.6% contraction found from total surface energy optimization. The electronic band structure is mapped out along (Gamma) over bar-(X) over bar and (Gamma) over bar-(Y) over bar of the surface Brillouin zone (SBZ). There is strong evidence of electron-phonon coupling particularly in the region of the Fermi level band crossing at 0.54 angstrom(-1).