Open AccessGeometry, electronic properties and magnetism of FenO+m(n+m=4) clusters
Author(s) -
Ben-Fu Xu,
ChuanLu Yang,
Tong Xiao-Fei,
Meishan Wang,
XiaoGuang Ma,
Dehua Wang
Publication year - 2010
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.59.7845
Subject(s) - magnetic moment , magnetism , basis set , atomic physics , density functional theory , materials science , binding energy , electronic structure , condensed matter physics , molecular physics , physics , quantum mechanics
The initial geometries of FenO+m(n+m=4) clusters are built by using the "binomial" scheme. And 12 stable isomers are obtained by optimization and frequency analysis based on the density-functional theory GGA (PW91) and the all-electron numerical basis set. The binding energies, the energy gaps between the highest occupied molecular orbital and the lowest unoccupied molecular orbital, and the magnetic moments of all the stable isomers are determined and analyzed. It is found that Fe—O bonds are important for stabilizing the FenO+m clusters, and that the total magnetic moments of the isomers are mainly dependent on the magnetic moment of iron atoms and the arrangement of the magnetic moments of the atoms.