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The identification was verified by testing many different edge configurations, which did not match the experimental findings; see Ref. [31]. We note that the edge states were found to exist independent of the Au(111) substrate. The major influence of the substrate is on the basal plane region which is rendered slightly conductive by interaction with Au.
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The identification was verified by testing many different edge configurations, which did not match the experimental findings; see Ref. [31]. We note that the edge states were found to exist independent of the Au(111) substrate. The major influence of the substrate is on the basal plane region which is rendered slightly conductive by interaction with Au.
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Note that DFT calculations for this configuration have recently indicated that the Mo edge atoms display a small pairing parallel to the edge [31]. However, due to the size of the applied unit cell this pairing cannot be achieved in the present calculations including a gold substrate. The energy associated with the pairing is small, estimated to 0.09 eV. Furthermore, the pairing is not reported for finite-sized Mo edges [30].
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Note that DFT calculations for this configuration have recently indicated that the Mo edge atoms display a small pairing parallel to the edge [31]. However, due to the size of the applied unit cell this pairing cannot be achieved in the present calculations including a gold substrate. The energy associated with the pairing is small, estimated to 0.09 eV. Furthermore, the pairing is not reported for finite-sized Mo edges [30].
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The presence of the Au substrate has not been included in the calculation for the S monomer + H configuration since this structure is not expected to be significantly perturbed by Au.
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The presence of the Au substrate has not been included in the calculation for the S monomer + H configuration since this structure is not expected to be significantly perturbed by Au.
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