The scandium doped boron cluster B27Sc2+: a fruit can-like structure

Literature Information

Publication Date 2019-04-08
DOI 10.1039/C9CP00892F
Impact Factor 3.676
Authors

Ehsan Shakerzadeh, Long Van Duong, Elham Tahmasebi


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Abstract

A systematic exploration of the potential energy surface through evolutionary search algorithms was carried out to identify the most stable B27Sc2+ structure. A nearly perfect boron box was found featuring a triple ring tubular shape with high D9h symmetry formed by three B9 strings connected with each other and the box is capped by an Sc–Sc dimer. Each Sc atom is placed at the centre of a B9 terminal string along the C9 axis. The shapes of the MOs of the B27+ triple ring are reproduced by eigenstates of a simple model of a particle on a hollow cylinder (HCM). The resulting MOs demonstrate that only the set of radial-MOs of the B27+ skeleton significantly interact with MOs of a stretched Sc2 dimer. This structure is representative of a new fruit can-type of shape in the family of doped boron clusters.

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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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