Effects of single and double nickel doping on boron clusters: stabilization of tubular structures in BnNim, n = 2–22, m = 1, 2

文献情報

出版日 2019-03-28

DOI 10.1039/C9CP00762H

インパクトファクター 3.676

著者

Long Van Duong, Hung Tan Pham, Minh Tho Nguyen, My Phuong Pham-Ho

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要旨

A systematic investigation on structure, relative stabilities, dissociation behavior and bonding of the singly and doubly Ni doped boron clusters BnNim with n = 2–22 and m = 1–2, was carried out using density functional theory (TPSSh functional) calculations. Calculated results indicate that for n < 14, BnNim structures are generally formed by capping Ni atom(s) on the edge or the surface of the pure boron Bn frameworks. From n = 14, the Ni dopants exert stronger effects in such a way that the most stable isomers BnNim adopt the shape of the related double ring tubular boron structures. With n ≥ 20, the Bn double ring appears to possess a large enough volume to entirely enclose the Ni2 dimer. The B14Ni and B22Ni2 turn out to be remarkable species with enhanced thermodynamic stability with larger average binding energies along with surprising geometric structures. Their higher thermodynamic stability can be understood in terms of the MO energy levels predicted by a hollow cylinder model, and other electronic properties. The (2 0 2)-orbital derived from the model of particle in a hollow cylinder appears to play a key role in the stabilization of the boron double ring.

掲載誌

Physical Chemistry Chemical Physics

CiteScore: 5.5

自己引用率: 10.3%

年間論文数: 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.

Effects of single and double nickel doping on boron clusters: stabilization of tubular structures in BnNim, n = 2–22, m = 1, 2

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Physical Chemistry Chemical Physics

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