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Volumn 77, Issue 19, 2008, Pages

Electronic and magnetic properties of 3d transition-metal atom adsorbed graphene and graphene nanoribbons

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EID: 44349178651     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.77.195434     Document Type: Article
Times cited : (489)

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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.
    • 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.
    • 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.
    • 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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