O-Cu(001): I. Binding the signatures of LEED, STM and PES in a bond-forming way

This work consists of two sequential parts, which review the advances in un covering the capacity of VLEED, STM and PES in revealing the nature and kin etics of oxidation bonding and its consequences for the behavior of atoms a nd valence electrons at a surface; and in quantifying the O-Cu(001) bonding kinetics. The first part describes the model in terms of bond making and i ts effect on the valence DOS and on the surface potential barrier (SPB) for surfaces with chemisorbed oxygen. One can replace the hydrogen in a H2O mo lecule with an arbitrary less electronegative element and extend the M2O to a solid surface with Goldschmidt contraction of the bond length, which for mulates a specific oxidation surface with identification of atomic valences and their correspondence to the STM and PES signatures. As consequences of bond making, oxygen derives four additional DOS features in the valence ba nd and above, i.e. O-M bonding (similar to -5 eV), oxygen nonbonding lone p airs (similar to -2 eV), holes (less than or equal to E-F), and antibonding metal dipoles (greater than or equal to E-F), in addition to the hydrogen- bond-like formation. The evolution of O-1 to O-2 transforms the CuO2 pairin g off-centered pyramid in the c(2 x 2)-2O(-1) into the Cu3O2 pairing tetrah edron in the (2-root2 x root2)R45 degrees -2O(-2) phase on the Cu(001) surf ace. The new decoding technique has enabled the model to be justified and h ence the capacity of VLEED, PES and STM to be fully uncovered in determinin g simultaneously the bond geometry, the SPB, the valence DOS, and their int erdependence.