Lithium doped tubular structure in LiB20 and LiB20−: a viable global minimum

Literature Information

Publication Date 2018-05-23
DOI 10.1039/C8CP01376D
Impact Factor 3.676
Authors

Wei-yan Liang, Anita Das, Xue Dong, Zhong-hua Cui


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Abstract

We present a strategy by which the stability of tubular boron clusters can be significantly enhanced by doping the B20 cluster with a lithium atom. High-level quantum chemical calculations showed that the lowest energy structures of LiB20 and LiB20− are tubular structures with D10d symmetry, in which the lithium atom is located at the center of the tubular structure. Chemical bonding analysis revealed that the high-symmetry tubular boron clusters are characterized as charge transfer complexes (Li+B20− and Li+B202−), resulting in double aromaticity with delocalized π + σ bonding and strong electrostatic interactions between cationic Li+ and tubular boron motifs with twenty Li–B interactions. The unique bonding pattern of the LiB20 and LiB20− species provides a key driving force to stabilize tubular structures over quasi-planar structures, suggesting that electrostatic interactions resulting from alkali metals might unveil a new clue to the structural evolution of boron clusters.

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Source Journal

Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
Articles per Year: 3036

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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