A Model Calculation of Step-Flow Growth on Single-Layer Stepped Diamond (001) Surface

摘要

Step-flow growths of diamond on single-layer steps of hydrogenated diamond (001) surface have been investigated using the semiempirical molecular orbital method PM5. The chemical reactions at the first stage of growth have been calculated as a function of the charges biased to the substrates. When the frontier orbits of a pair of surface hydrogen atoms of step edge by negative charge ??2 interact effectively with frontier orbits of hydrogen gases, the pair of surface hydrogen atoms is abstracted by two hydrogen gases. A dimer C2 is bonded onto the pair of vacant hydrogen sites by the chemisorption. The step-flow growth of the dimer rows seem to be proceeded by C2 under the influence of a pulsed charge (-2 and 0) biased to the single-layer stepped (001) surface.