A quasi-plane IrB18− cluster with high stability
| Autor: | George Maroulis, Cheng Lu, Jie Bi, Mengxue Ren, Donghe Wei |
|---|---|
| Rok vydání: | 2020 |
| Předmět: |
Materials science
General Physics and Astronomy 02 engineering and technology Crystal structure 010402 general chemistry 021001 nanoscience & nanotechnology 01 natural sciences 0104 chemical sciences Atomic orbital Covalent bond Chemical physics Atom Cluster (physics) Natural density Density functional theory Molecular orbital Physical and Theoretical Chemistry 0210 nano-technology |
| Zdroj: | Physical Chemistry Chemical Physics. 22:5942-5948 |
| ISSN: | 1463-9084 1463-9076 |
| DOI: | 10.1039/c9cp06330g |
| Popis: | 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. |
| Databáze: | OpenAIRE |
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