<p>An examination of the first-row transition metal doped boron clusters, B<sub>14</sub>M (M = Sc, Ti, V, Cr, Mn, Fe, Co, Ni, and Cu) in the neutral state, is carried out using DFT quantum chemical calculations. The lowest-energy equilibrium structures of the clusters considered are identified at TPSSh/ 6-311+G(d) level. It is found that the structural patterns of doped species evolve from exohedrally capped quasi-planar structure B<sub>14</sub> to endohedrally doped double ring tubular when M goes from Sc to Cu. The B<sub>14</sub>Ti and B<sub>14</sub>Fe turn out to be remarkable species due to their enhanced thermodynamic stabilities with larger average binding energies. Their electronic properties can be understood in terms of the density of state (DOS).</p><p> </p>
Magnetic and electronic properties of transition metal doped aluminium nitride: Haldane’s approach combined with ab initio results
