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The DFT calculations were performed with the DMol3 codes, as detailed in ref 25. The DMol3 calculations used numerical basis sets and the PW91 descriptions of the exchange and correlation functionals. Slabs of four and nine atomic layers were utilized to model the Au(111) terrace, steps and kinks, respectively. Transition states here were identified using the combination of synchronous transit methods and eigenvector following and verified by the presence of a single imaginary frequency from a sequential vibrational frequency analysis.
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The DFT calculations were performed with the DMol3 codes, as detailed in ref 25. The DMol3 calculations used numerical basis sets and the PW91 descriptions of the exchange and correlation functionals. Slabs of four and nine atomic layers were utilized to model the Au(111) terrace, steps and kinks, respectively. Transition states here were identified using the combination of synchronous transit methods and eigenvector following and verified by the presence of a single imaginary frequency from a sequential vibrational frequency analysis.
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