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Materials 2017, 10(8), 946; doi:10.3390/ma10080946

Exploration of the Structural, Electronic and Tunable Magnetic Properties of Cu4M (M = Sc-Ni) Clusters

School of Science, Xihua University, Chengdu 610039, China
Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China
Authors to whom correspondence should be addressed.
Received: 23 July 2017 / Revised: 8 August 2017 / Accepted: 8 August 2017 / Published: 15 August 2017
(This article belongs to the Section Structure Analysis and Characterization)
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The structural, electronic and magnetic properties of Cu4M (M = Sc-Ni) clusters have been studied by using density functional theory, together with an unbiased CALYPSO structure searching method. Geometry optimizations indicate that M atoms in the ground state Cu4M clusters favor the most highly coordinated position. The geometry of Cu4M clusters is similar to that of the Cu5 cluster. The infrared spectra, Raman spectra and photoelectron spectra are predicted and can be used to identify the ground state in the future. The relative stability and chemical activity are investigated by means of the averaged binding energy, dissociation energy and energy level gap. It is found that the dopant atoms except for Cr and Mn can enhance the stability of the host cluster. The chemical activity of all Cu4M clusters is lower than that of Cu5 cluster whose energy level gap is in agreement with available experimental finding. The magnetism calculations show that the total magnetic moment of Cu4M cluster mainly come from M atom and vary from 1 to 5 μB by substituting a Cu atom in Cu5 cluster with different transition-metal atoms. View Full-Text
Keywords: geometrical structure; electronic property; magnetic moment; Cu4M (M = Sc-Ni) cluster geometrical structure; electronic property; magnetic moment; Cu4M (M = Sc-Ni) cluster

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This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited. (CC BY 4.0).

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Die, D.; Zheng, B.-X.; Kuang, X.-Y.; Zhao, Z.-Q.; Guo, J.-J.; Du, Q. Exploration of the Structural, Electronic and Tunable Magnetic Properties of Cu4M (M = Sc-Ni) Clusters. Materials 2017, 10, 946.

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