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(Color online) Side-on views of the structures of TM decorated borazine molecules: (a) the borazine molecule upon TM atom doping, (b) the energetically preferred dihydride ligand, (c) the dihydogen ligand, and (d) an example of maximal hydrogen doping, in this case with molecules.
(Color online) Plot of successive binding energies per to -TM for the TM atoms Sc (left) to Fe (right). All bars represent molecules.
(Color online) NEB calculations of the reaction barrier of the adsorption of in free space (left hand side) onto the TM-decorated borazine with the dihydride ligand structure (right hand side). The zero is adjusted to be the same for all systems. The inset is the structures on the MEP for the case of adsorption on Mn, the initial structure with far from borazine (left hand side), forming the bond with Mn (middle), and in the final state with bound to Mn and Mn bonded to (right hand side).
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