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To elucidate the effects of NO2 and H2O molecules on the surface conductivity of hydrogenated diamond film, models of various adsorbates containing different molecular ratio of NO2 and H2O on hydrogenated diamond (100) surfaces were constructed. The adsorption energies, equilibrium geometries of adsorbates, density of states, and atomic Mulliken populations were studied by using first‐principles method...
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