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Probing the structural and magnetic properties of transition metal-benzene anion complexes
H. F. Li; X. Y. Kuang; H. Q. Wang
2011
Source PublicationDalton Transactions
ISSN1477-9226
Volume40Issue:17Pages:4578-4589
AbstractTwo types of transition metal-benzene anion complexes, (titanium)(n)(benzene)(m)(-) and (cobalt)(n)(benzene)(m)(-) (n <= 2, m <= 3) have been determined using density functional theory. The photoelectron spectra of Ti(n)Bz(m)(-) and Co(n)Bz(m)(-) (n <= 2, m <= 3) were discussed from the perspective of quantum chemical calculations of the vertical detachment energies (VDEs) of several low-energy isomers obtained by the structural optimization procedure. The binding of Ti and Co atoms to benzene molecules is accounted by 3d-pi bonds, as revealed by the molecular orbitals. The topology of the electronic density has been analyzed, suggesting that the C-C bonds were weakened in the transition metal-benzene complexes in comparison to those in free benzene. Spin density distribution results show the spin densities for Ti(n)Bz(m)(-) and Co(n)Bz(m)(-) (n <= 2, m <= 3) reside mainly on the metal Ti and Co centers (70%-90%). A shift to lower magnetic moment with respect to the pure titanium/cobalt cluster anions indicates the solvent benzene molecule acts to demagnetize the bare titanium/cobalt cluster anions.
description.department[li, hui-fang; kuang, xiao-yu; wang, huai-qian] 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;scukxy@163.com
KeywordDensity-functional Theory Decker Sandwich Clusters Photoelectron-spectroscopy Gas-phase Electronic-structure Ionization Energies Mass-spectrometry Binding-energies Ion-benzene Atoms
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Document Type期刊论文
Identifierhttp://ir.imr.ac.cn/handle/321006/30460
Collection中国科学院金属研究所
Recommended Citation
GB/T 7714
H. F. Li,X. Y. Kuang,H. Q. Wang. Probing the structural and magnetic properties of transition metal-benzene anion complexes[J]. Dalton Transactions,2011,40(17):4578-4589.
APA H. F. Li,X. Y. Kuang,&H. Q. Wang.(2011).Probing the structural and magnetic properties of transition metal-benzene anion complexes.Dalton Transactions,40(17),4578-4589.
MLA H. F. Li,et al."Probing the structural and magnetic properties of transition metal-benzene anion complexes".Dalton Transactions 40.17(2011):4578-4589.
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