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During the relaxation of ionic positions, the x and y coordinates of the TM atom are fixed and the z coordinate is left free. Also, the farthest C atom is fixed in the cell in order to ensure the relative position of the TM atom with respect to the underlying graphene.
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During the relaxation of ionic positions, the x and y coordinates of the TM atom are fixed and the z coordinate is left free. Also, the farthest C atom is fixed in the cell in order to ensure the relative position of the TM atom with respect to the underlying graphene.
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We choose nine equidistant points along the path. During relaxation, we fix the y and z coordinates of the closest carbon atoms forming the C-C bridge and x and y coordinates of the Ti atom for each configuration, leaving the rest of the coordinates free.
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We choose nine equidistant points along the path. During relaxation, we fix the y and z coordinates of the closest carbon atoms forming the C-C bridge and x and y coordinates of the Ti atom for each configuration, leaving the rest of the coordinates free.
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We note that the DFT method underestimates the band gaps found in this work (Ref.). However, this situation does not affect our conclusions in any essential manner.
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We note that the DFT method underestimates the band gaps found in this work (Ref.). However, this situation does not affect our conclusions in any essential manner.
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