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The reaction mechanisms of ZrCl 4 adsorption and dissociation on Ge/Si(100)-(2×1) surface as the initial stage of ZrO 2 atomic layer deposition process are investigated with density functional theory (DFT). The Si–Si, Si–Ge and Ge–Ge one-dimer cluster models are employed to represent Ge/Si(100)-(2×1) surface with different Ge composition. The reaction of ZrCl 4 with hydroxylated...
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