A quasi-plane IrB18− cluster with high stability

Literature Information

Publication Date 2020-02-20
DOI 10.1039/C9CP06330G
Impact Factor 3.676
Authors

Donghe Wei, Mengxue Ren, Jie Bi, George Maroulis


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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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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
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Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

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