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The density functional calculation is performed to determine the structure of the reused palladium catalyst on sulphur terminated GaAs(001) surface for the Heck reaction. The DFT calculation has been done for S‐terminated GaAs(001) surface with and without As of the topmost layer. The difference the two model of the S‐terminated GaAs(001) is very small. Since, for both case, the binding energy of...
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