Alloys molecular orbitals

ANG AO ATA BF CB CF CNDO CPA DBA DOS FL GF HFA LDOS LMTO MO NN TBA VB VCA WSL Anderson-Newns-Grimley atomic orbital average t-matrix approximation Bessel function conduction band continued fraction complete neglect of differential overlap coherent-potential approximation disordered binary alloy density of states Fermi level Green function Flartree-Fock approximation local density of states linear muffin-tin orbital molecular orbital nearest neighbour tight-binding approximation valence band virtual crystal approximation Wannier-Stark ladder... 

T. Kimura, S. Muto, K. Tatsumi, T. Tanabe, T. Kiyobayashi, Intercalated hydrogen in nanostructured graphite studied by electron energy-loss spectroscopy and molecular orbital calculations. J. Alloys Compd., 413 (2006) 150-154. 

Figure 1. Molecular orbital levels and spin components for AINig alloy...

The experimental data indicate that the interaction between CO and glassy metals is controlled by electronic effects. Alloying Ni with Zr changes the local electronic structure at the Ni site and increases the electron density in the antibonding 27r molecular orbital of the adsorbed CO. This occurs through back-donation from the Ni 3d band and weakens the C—O bond. Thus, the potential barrier for CO dissociation is lowered. On Cu50ZrSo, CO dissociates at all exposures and only Zr is oxidized (35). 

Consequently, ESCA has been widely used to study the band structures of metals, alloys, and compounds. These data in turn are compared with density-of-state or molecular-orbital calculations. 

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