Overlap population density of states OPDOS

The bonding and antibonding nature of such molecular orbital fragments can be deduced from the overlap population density of states (OPDOS), which is defined as [9] ... 

Figure 10.2 Schematic Illustration of overlap population density of states (OPDOS) of the electronic structure of the same adsorption model as in Figure 10.1. In the tight-binding adsorption model, one s-type adsorbate atomic orbital interacts with surface atom of a cubic s-atomic orbital metal lattice, fi is overlap energy of metal atomic orbitals / the overlap energy between adsorbate atomic orbital and surface atom atomic orbital. Ns...

Figure 10.12 Local densities of states (LDOS) of NHj lone-pair a orbital interacting with cluster copper orbitals and the corresponding overlap population densities of states (OPDOS) on Cu (9,4,5), and Cu (8,6,2) clusters, respectively. Both clusters model Cu atoms at the (100) surface. Each graph shows — LDOS of NHj a orbital, — LDOS...

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