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The dimer adsorption energy , metal-metal and metal-carbon bond lengths (in Å), and spin magnetic moments for the ground-state geometry (a) and higher energy geometries or spin states [(b)–(e)] of the CoIrBz complex. Hexagons indicate benzene rings.
Scalar-relativistic single-particle energy levels and their orbital compositions for the ground states of CoIrBz (left panel) and CoIr (right panel). The upward (downward) arrow indicates majority (minority) spin states. All energies refer to a common vacuum level. Dimer-dominated states are labeled in black, and benzene-dominated states are labeled in red (gray). The three types of chemical bonds between the CoIr dimer and Bz are labeled in parentheses. The position of the Fermi level is indicated by a horizontal dashed line. For better resolution, the -level of CoIr is raised by 0.160, the -level is raised by 0.005, and the -level is lowered by 0.012 eV.
Dimer adsorption energy , total spin , atom-resolved spin magnetic moments and , and metal-metal and metal-carbon bond lengths and for the ground state of , , , , CoIr, CoIrBz, and CoIrGr. TM1 denotes the atom next to the carbon plane, and TM2 denotes the atom farther away. The data for differ slightly from our previous results (Ref. 3) because in Ref. 3 the Bz plane was fixed.
Spin and orbital moments and (in ) and MAE (, in meV) of the ground states of CoIr, CoIrBz, and CoIrGr. Values calculated with and without the OP correction are given in the columns entitled and SO, respectively.
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