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Evolution of the structure and electronic properties of neutral and anion FeSn mu (n=1-7, mu=0,-1) clusters: A comprehensive analysis
L. P. Ding; X. Y. Kuang; P. Shao; M. M. Zhong
2013
Source PublicationJournal of Alloys and Compounds
ISSN0925-8388
Volume573Pages:133-141
AbstractThe structural evolution, stabilities and electronic properties of neutral and anionic FeSn mu (n = 1-7, mu = 0, -1) clusters have been investigated with the aid of previous photoelectron spectroscopy (PES) and density functional theory. For each sized iron-sulfur cluster, the low-lying isomers are generated using Saunders "kick" global optimization method. The theoretical vertical and adiabatic electron detachment energies (VDEs and ADEs) were compared with the experimental values to corroborate the ground state structures. The results indicate that the combination of photoelectron spectroscopy experiments and density functional theory calculation is powerful for obtaining the accurate electronic structures. By calculating the binding energies, fragmentation energies and second difference energies, we found FeS, FeS4, FeS2- and FeS4- clusters have the relative stronger stability. Furthermore, the two equal maxima of HOMO-LUMO gaps (2.81 eV) for the most stable configurations appear at FeS and FeS2-. Additionally, to probe into the electron transfer information and redistribution of electron density induced by bonding, the natural population analysis (NPA) and electron density difference are investigated and discussed. (C) 2013 Elsevier B. V. All rights reserved.
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), sichuan univ, inst atom & mol phys, chengdu 610065, peoples r china. ; scu_kuang@163.com
KeywordDensity Functional Theory Photoelectron Spectroscopy Fe-s Clusters Structural And Electronic Properties Density-functional Theory Iron-sulfur Clusters Photoelectron-spectroscopy Angstrom Resolution Correlation-energy Transition-metals Crystal-structure Dft Calculations Ferredoxin-i Spectra
URL查看原文
Language英语
Document Type期刊论文
Identifierhttp://ir.imr.ac.cn/handle/321006/71185
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. Evolution of the structure and electronic properties of neutral and anion FeSn mu (n=1-7, mu=0,-1) clusters: A comprehensive analysis[J]. Journal of Alloys and Compounds,2013,573:133-141.
APA L. P. Ding,X. Y. Kuang,P. Shao,&M. M. Zhong.(2013).Evolution of the structure and electronic properties of neutral and anion FeSn mu (n=1-7, mu=0,-1) clusters: A comprehensive analysis.Journal of Alloys and Compounds,573,133-141.
MLA L. P. Ding,et al."Evolution of the structure and electronic properties of neutral and anion FeSn mu (n=1-7, mu=0,-1) clusters: A comprehensive analysis".Journal of Alloys and Compounds 573(2013):133-141.
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