Determination Structure-Property of Lanthanide Organometallic Sandwich Compounds Using Density Functional Theory
Li Huifang,
Wang Huaiqian
Issue:
Volume 3, Issue 2, December 2017
Pages:
40-45
Received:
9 June 2017
Accepted:
11 July 2017
Published:
3 August 2017
DOI:
10.11648/j.nsnm.20170302.11
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Abstract: Organometallic compounds composed of metal atoms and organic molecular rings have unique physical and chemical properties, and show attractive applications in optoelectronic devices, catalysts, biosensors and so on. In this paper, the structure and photoelectron spectra of a series of organometallic compounds Ln(C8H8)2¯ (Ln = Ce, Eu, Ho, Nd and Yb) have been systematically studied by using two functional B3LYP and BPW91 based on the density functional theory. The results show organometallic complexes Ln(C8H8)2¯ are typical "sandwich" structure. Both Eu(C8H8)2¯ and Ho(C8H8)2¯ have perfect "sandwich" structure with high D8h point symmetry. Nd(C8H8)2¯ and Yb(C8H8)2¯ possess D4h point symmetry. Ce(C8H8)2¯ is a distorted "sandwich" structure with C1 point symmetry. Generalized koopmans’ theorem is applied to simulate the photoelectron spectra, and the results are in agreement with the experiments.
Abstract: Organometallic compounds composed of metal atoms and organic molecular rings have unique physical and chemical properties, and show attractive applications in optoelectronic devices, catalysts, biosensors and so on. In this paper, the structure and photoelectron spectra of a series of organometallic compounds Ln(C8H8)2¯ (Ln = Ce, Eu, Ho, Nd and Yb)...
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