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Updated: Dec 27, 2025

Spatial Separation of Molecular Conformers and Clusters
Published on: January 9, 2014
A quasi-plane IrB18- cluster with high stability
Donghe Wei1, Mengxue Ren, Cheng Lu
1Department of Physics and Optoelectronic Engineering, Yangtze University, Jingzhou 434023, China. lucheng@calypso.cn.
Abstract:
The structural evolution of neutral and anionic iridium-doped boron (B) clusters, IrBn0/- with n = 10-20, has been studied by the Crystal structure AnaLYsis by Particle Swarm Optimization (CALYPSO) method and density functional theory (DFT) calculations. The IrB18- cluster with a quasi-plane structure and high stability is uncovered. Molecular orbital (MO) and adaptive natural density partitioning (AdNDP) analyses indicate that the high stability of the IrB18- cluster is attributed to the strong covalent interactions between the 5d orbitals of the Ir atom and the 2p orbitals of the surrounding B atoms. The present results offer new insights and considerably extend our understanding of the structural evolution and electronic properties of other metal-doped B clusters.
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