First-principles study of the NiMgn (n=1—12) clusters

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The geometrical structure, frequency and electronic properties of the NiMgn(n=1—12) clusters have been studied with the generalized gradient approximation (GGA) based on the density functional theory (DFT) with the consideration of spin multiplicity. The results indicate that: when n is 1 or 2, the spin multiplicity of the ground state structures of the clusters is triplet while it is singlet from n≥3. The ground state structures of the host clusters are changed obviously due to the encapsulation of Ni atom for n≤8, the growth patterns of the ground state structures of the NiMgn clusters are dominated by the trigonal bipyramidal, as well as the octahedron structures. The evolution behaviors of the ground state structures based on the trigonal prism of the host clusters are partly modified from n≥9. The Ni atom completely falls into the center of the host clusters as n≥6. The doping of Ni atoms increases the average binding energy, but reduces the energy gap of the host clusters. n=4, 6 and 10 are the magic numbers. The 3d and 4p orbitals of the Ni atom for different sized clusters play distinct roles in the s-p-d orbital hybridization. The NiMg6 cluster with higher symmetry Oh not only possesses improved stability, but also has the smallest energy gap (just about 0.25eV) of all of the NiMgn clusters.