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Issue 48, 2018
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Insights into the effects produced by doping of medium-sized boron clusters with ruthenium

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Abstract

Modification of properties of boron nanoparticles by doping with transition metals presents a challenging problem because the number of isomers of both doped and un-doped nanoparticles rapidly increases with the nanoparticle size. Here, we perform a study of neutral and anionic Ru-doped boron clusters RuBn (n = 9–20) using the unbiased CALYPSO structural search method in combination with density functional theory calculations. Our results show that the neutral RuB9 cluster possesses a perfect planar wheel-like geometrical structure, whereas the RuBn clusters prefer structures of the half-sandwich type in the range of 10 ≤ n ≤ 14, drum-like type in the range of 15 ≤ n ≤ 18 and cage-like structures for larger n values. The geometrical structures of the lowest total energy states of the RuBn anions are similar to those of the corresponding neutrals, except for RuB10, RuB11, RuB14, RuB15 and RuB20. The neutral RuB12 and RuB14 clusters are found to exhibit enhanced stability with respect to the rest of the RuBn clusters due to the delocalized bonding between the Ru atom and the boron host.

Graphical abstract: Insights into the effects produced by doping of medium-sized boron clusters with ruthenium

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Publication details

The article was received on 10 Sep 2018, accepted on 13 Nov 2018 and first published on 15 Nov 2018


Article type: Paper
DOI: 10.1039/C8CP05725G
Citation: Phys. Chem. Chem. Phys., 2018,20, 30376-30383
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    Insights into the effects produced by doping of medium-sized boron clusters with ruthenium

    B. Chen, W. Sun, X. Kuang, C. Lu, X. Xia, H. Shi and G. L. Gutsev, Phys. Chem. Chem. Phys., 2018, 20, 30376
    DOI: 10.1039/C8CP05725G

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