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Probing the structural, electronic and magnetic properties of multicenter Fe2S2 (0/-), Fe3S4 (0/-) and Fe4S4 (0/-) clusters
L. P. Ding; X. Y. Kuang; P. Shao; M. M. Zhong
2013
Source PublicationJournal of Molecular Modeling
ISSN1610-2940
Volume19Issue:4Pages:1527-1536
AbstractThe structural, electronic and magnetic properties of neutral and anion Fe2S2, Fe3S4 and Fe4S4 have been investigated with the aid of previous photoelectron spectroscopy and density functional theory calculations. Theoretical electron detachment energies (both vertical and adiabatic) of anion clusters for the lowest energy structure were computed and compared with the experimental results to verify the ground states. The optimized structures show that the ground state structures of Fe2S2 (0/-), Fe3S4 (0/-) and Fe4S4 (0/-) favor high spin state and are similar to their structures in proteins. The electron delocalization pattern for all the clusters and the nature of bonding between Fe and S atoms were studied by analyzing molecular orbitals. Natural population analysis demonstrates that Fe atoms act as an electron donor in all clusters, and the electron density difference map clearly shows the direction of the electron flow over the whole complex. Furthermore, the investigated magnetism shows that the Fe atoms carried most of the magnetic moments, which is due mainly to the 3d state, while only very small magnetic moments are found on S atoms.
description.department[ding, li-ping ; kuang, xiao-yu ; shao, peng ; zhong, ming-min] sichuan univ, inst atom & mol phys, chengdu 610065, peoples r china. [kuang, xiao-yu] acad sinica, int ctr mat phys, shenyang 110016, peoples r china. ; kuang, xy (reprint author), acad sinica, int ctr mat phys, shenyang 110016, peoples r china. ; scu_kuang@163.com
KeywordFe-s Cluster Photoelectron Spectroscopy Density Functional Theory Magnetic Properties Iron-sulfur Proteins Absorption-fine-structure Photoelectron-spectroscopy Correlation-energy Gas-phase Density Thermochemistry Approximation Molecules Spectra
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Language英语
Document Type期刊论文
Identifierhttp://ir.imr.ac.cn/handle/321006/71186
Collection中国科学院金属研究所
Recommended Citation
GB/T 7714
L. P. Ding,X. Y. Kuang,P. Shao,et al. Probing the structural, electronic and magnetic properties of multicenter Fe2S2 (0/-), Fe3S4 (0/-) and Fe4S4 (0/-) clusters[J]. Journal of Molecular Modeling,2013,19(4):1527-1536.
APA L. P. Ding,X. Y. Kuang,P. Shao,&M. M. Zhong.(2013).Probing the structural, electronic and magnetic properties of multicenter Fe2S2 (0/-), Fe3S4 (0/-) and Fe4S4 (0/-) clusters.Journal of Molecular Modeling,19(4),1527-1536.
MLA L. P. Ding,et al."Probing the structural, electronic and magnetic properties of multicenter Fe2S2 (0/-), Fe3S4 (0/-) and Fe4S4 (0/-) clusters".Journal of Molecular Modeling 19.4(2013):1527-1536.
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