期刊
JOURNAL OF PHYSICAL CHEMISTRY A
卷 111, 期 26, 页码 5622-5629出版社
AMER CHEMICAL SOC
DOI: 10.1021/jp068802p
关键词
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We report benchmark calculations of the density functional based tight-binding method concerning the magnetic properties of small iron clusters (Fe-2 to Fe-5) and the Fe-13 icosahedron. Energetics and stability with respect to changes of cluster geometry of collinear and noncollinear spin configurations are in good agreement with ab initio results. The inclusion of spin-orbit coupling has been tested for the iron dimer.
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