Volume 3, Issue 2, December 2017, Page: 40-45

Determination Structure-Property of Lanthanide Organometallic Sandwich Compounds Using Density Functional Theory

Li Huifang, College of Engineering, Huaqiao University, Quanzhou, China

Wang Huaiqian, College of Engineering, Huaqiao University, Quanzhou, China

Wang Huaiqian, College of Engineering, Huaqiao University, Quanzhou, China

Received: Jun. 9, 2017;
Accepted: Jul. 11, 2017;
Published: Aug. 3, 2017

DOI: 10.11648/j.nsnm.20170302.11 View 2014 Downloads 103

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(C

_{8}H_{8})_{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(C_{8}H_{8})_{2}^{¯}are typical "sandwich" structure. Both Eu(C_{8}H_{8})_{2}^{¯}and Ho(C_{8}H_{8})_{2}^{¯}have perfect "sandwich" structure with high D8h point symmetry. Nd(C_{8}H_{8})_{2}^{¯}and Yb(C_{8}H_{8})_{2}^{¯}possess D_{4h}point symmetry. Ce(C_{8}H_{8})_{2}^{¯}is a distorted "sandwich" structure with C_{1}point symmetry. Generalized koopmans’ theorem is applied to simulate the photoelectron spectra, and the results are in agreement with the experiments.Keywords

Density Functional Theory, Photoelectron Spectrum, Lanthanide, Sandwich Structure

To cite this article

Li Huifang,
Wang Huaiqian,
Determination Structure-Property of Lanthanide Organometallic Sandwich Compounds Using Density Functional Theory,

*Nanoscience and Nanometrology*. Vol. 3, No. 2, 2017, pp. 40-45. doi: 10.11648/j.nsnm.20170302.11Copyright

Copyright © 2017 Authors retain the copyright of this article.

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This article is an open access article distributed under the Creative Commons Attribution License (http://creativecommons.org/licenses/by/4.0/) which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

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