NbB12−: a new member of half-sandwich type doped boron clusters with high stability

Literature Information

Publication Date 2019-09-09
DOI 10.1039/C9CP03496J
Impact Factor 3.676
Authors

Mengxue Ren, Siyu Jin, Donghe Wei, Yuanyuan Jin, Yonghong Tian, Gennady L. Gutsev


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Abstract

A theoretical study of geometrical structures and electronic properties of niobium-doped boron clusters is performed using the CALYPSO approach for the global minimum search followed by density functional theory calculations. It is found that the global minima obtained for the neutral clusters correspond to the half-sandwich structures at n = 10–17 and the tubular-type structures at n = 18–20. The geometrical patterns in the anion series are more complex. The geometries undergo a transformation from the wheel-like structure of NbB10− to the half-sandwich ones beginning at n = 11 and finally to the drum-shaped structures at n ≥ 18. A fascinating NbB12− cluster is uncovered by our structural search, which shows robust stability and can be considered as a new member of the half-sandwich transition metal doped boron clusters. The chemical bond analysis indicates that the high stability is due to the strong interactions between the Nb atom and the B12 host as well as to the strong B–B covalent bonds. Our study will enrich the database of geometrical structures of transition metal doped boron clusters and will stimulate future synthesis of boron-based nanomaterials.

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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
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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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