Open AccessFirst-principles study of the NiMgn (n=1—12) clusters
Author(s) -
姚建刚,
王献伟,
王渊旭,
罗有华
Publication year - 2008
Publication title -
wuli xuebao
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.199
H-Index - 47
ISSN - 1000-3290
DOI - 10.7498/aps.57.4166
Subject(s) - octahedron , ground state , cluster (spacecraft) , density functional theory , atom (system on chip) , atomic orbital , atomic physics , singlet state , bipyramid , spin states , crystallography , binding energy , trigonal bipyramidal molecular geometry , materials science , physics , molecular physics , chemistry , excited state , crystal structure , electron , quantum mechanics , computer science , programming language , embedded system
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.