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Published in: Journal of Nanoparticle Research 11/2018

01-11-2018 | Research Paper

The geometric and spectroscopic features of (CuSe)n = 2–8 binary nanoclusters: a theoretical study

Authors: Jian Zhang, Xiu Li

Published in: Journal of Nanoparticle Research | Issue 11/2018

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Abstract

Based on the density functional theory (DFT) and time-dependent (TD) DFT methods, the geometric and spectroscopic features of (CuSe)n = 2–8 binary nanoclusters were systematically studied, and five kinds of isomers are obtained as local minima structures at each cluster size. The BHandH hybrid functional and effective core potential basis set LanL2DZ are used for copper atoms. The triple-ζ valence plus polarization basis set TZVP is selected for selenium atoms. For each cluster size, the relative energies of these five stable isomers are evaluated for the conformational isomerization. There are significant differences in infrared spectra between the isomeric structures, and the infrared spectra bands distinctly show differences in the low-frequency region between smaller size clusters and higher size clusters. The higher molar absorption coefficient is consistent with UV-Vis spectroscopy in the wavelength range of 200~400 nm. The calculated UV-Vis spectra clearly show that all clusters exhibit permissible excited electronic transitions in the range 0~10 eV. Therefore, these clusters can be used as potential UV-absorbing materials due to their strong UV absorption.

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Metadata
Title
The geometric and spectroscopic features of (CuSe)n = 2–8 binary nanoclusters: a theoretical study
Authors
Jian Zhang
Xiu Li
Publication date
01-11-2018
Publisher
Springer Netherlands
Published in
Journal of Nanoparticle Research / Issue 11/2018
Print ISSN: 1388-0764
Electronic ISSN: 1572-896X
DOI
https://doi.org/10.1007/s11051-018-4404-2

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