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Fundamental Properties of Transition-Metals-Adsorbed Graphene.

Chemphyschem

October 2019

Hierachical Green-Energy Materials (Hi-GEM) Research Center, National Cheng Kung University, Tainan, 70101, Taiwan.

The revealing properties of transition metal (T)-doped graphene systems are investigated with the use of the first-principles method. The detailed calculations cover the bond length, position and height of adatoms, binding energy, atom-dominated band structure, adatom-induced free carrier density as well as energy gap, spin-density distributions, spatial charge distribution, and atom-, orbital- and spin-projected density-of-states (DOS). The magnetic configurations are clearly identified from the total magnetic moments, spin-split energy bands, spin-density distributions and spin-decomposed DOS.

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