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Insight into the structure and bonding of copper(i) iodide clusters and a cluster-based coordination polymer

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Abstract

The geometric structure and bonding pattern of selected copper(I) iodide clusters ([Cu4Ij]+(4−j), 2 ≤ j ≤ 8) were understood by density functional theory (DFT). The global minimum structure of each cluster was predicted from first principles and important geometric and electronic properties were evaluated and summarized. A reasonable correlation between the predicted properties and the number of constituent iodine atoms (j) was observed. Two different density functionals along with three good quality basis-sets were utilized. In addition, a brief comparison of the structural and bonding pattern of a specific cluster with an experimentally synthesized cluster-based coordination polymer was included based on both the cluster model and periodic DFT calculations.

Graphical abstract: Insight into the structure and bonding of copper(i) iodide clusters and a cluster-based coordination polymer

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Publication details

The article was received on 30 Apr 2019, accepted on 16 Sep 2019 and first published on 02 Oct 2019


Article type: Paper
DOI: 10.1039/C9NJ02130B
New J. Chem., 2019, Advance Article

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    Insight into the structure and bonding of copper(I) iodide clusters and a cluster-based coordination polymer

    T. Sengupta, T. T. Dang, J. S. Chung and S. G. Kang, New J. Chem., 2019, Advance Article , DOI: 10.1039/C9NJ02130B

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