From a recent theoretical study1 using crystalline extension of the Hückel method, the surface contributions to the main features P 1 and P 2 observed in photoemission experiments when atomic hydrogen is chemisorbed on the Si (111)-(7 × 7) reconstructed surface have been attributed to the saturation of the dangling bonds of the adatoms. This paper investigates the bulk contributions to those peaks. The contributions are derived from calculations on an eight-layer slab and on a real bulk. We conclude that states corresponding to σ bonding between successive silicon layers contribute to peak P 2.
Theoretical Study on Isotope-Selective Dissociation of the Lithium Chloride Molecule Using a Designed Terahertz-Wave Field
