Open AccessFirst principles study of the ground-state structures and magnetism of Zrn Fe(n=2—13)clusters
Author(s) -
Zhao Wen-Jie,
Qinglin Wang,
Fengzhu Ren,
Yuxiang Luo
Publication year - 2007
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.56.5746
Subject(s) - icosahedral symmetry , mulliken population analysis , cluster (spacecraft) , ground state , atom (system on chip) , magnetism , magnetic moment , binding energy , density functional theory , atomic physics , charge (physics) , dipole , spin states , spin (aerodynamics) , materials science , physics , condensed matter physics , molecular physics , crystallography , chemistry , quantum mechanics , computer science , embedded system , programming language , thermodynamics
The geometriestotal energiesand frequencies of ZrnFe(n=2—13)clusters have been systematically investigated by using density functional theory with the generalized gradient approximation, and the equilibrium geometries at different spin multiplicities as well as the ground-state structures have been determined. The calculated results of the averaged binding energy, the second-order difference of cluster energies as well as the HOMO-LUMO gap of the ZrnFe(n=2—13) clusters indicate that the relative stabilities of Zr5Fe, Zr7Fe and Zr12Fe are stronger than that of other sized clusters. The true ground state for Zr12Fe cluster has icosahedral structure with Ih symmetry, and moreover, the stability of Zr12Fe is strongest among all the investigated clusters. In addition, not only the relative stabilities of Zr5Fe, Zr7Fe and Zr12Fe clusters are stronger than other sized clusters, but also they are all magnetic clusters (however, the magnetic moment of Zrn clusters is quenched for n≥5), thus it can be seen thant we can acquire magnetic clusters with higher stabilities by choosing appropriate doping atom. Mulliken population analysis shows that there is a weak charge transfer from Zr atoms to Fe atom except for Zr12Fe cluster, in which a small amount of charge transfers from Fe atom to Zr atoms.