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Probing the structures and electronic properties of anionic and neutral BiAun−1,0 (n = 2–20) clusters: a pyramid-like BiAu13 cluster

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Abstract

The geometric structures and electronic properties of bismuth-doped gold clusters, BiAun−1,0 (n = 2–20), are studied via a combination of the Crystal structure AnaLYsis by Particle Swarm Optimization structure prediction software and the density functional theory approach. Three-dimensional geometries are found to be dominant in the investigated clusters, whereas two planar isomers are observed for BiAu2−1,0. The BiAu13 cluster possesses a “pyramid-shaped” global minimum structure. The photoelectron spectra of BiAun−1 clusters are simulated and the results of the simulation are compared with the experimental spectra (BiAu−1). It is found through stability analysis that the second-order energy difference and the HOMO–LUMO energy gap of BiAun clusters exhibit an odd–even trend, while those of BiAun−1 clusters exhibit the opposite trend. The chemical bonding analysis shows an improved stability of BiAu13 due to the strong spd interaction between the atomic orbitals of Bi and Au atoms.

Graphical abstract: Probing the structures and electronic properties of anionic and neutral BiAun−1,0 (n = 2–20) clusters: a pyramid-like BiAu13 cluster

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Publication details

The article was received on 14 Apr 2019, accepted on 27 May 2019 and first published on 28 May 2019


Article type: Paper
DOI: 10.1039/C9NJ01821B
New J. Chem., 2019, Advance Article

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    Probing the structures and electronic properties of anionic and neutral BiAun−1,0 (n = 2–20) clusters: a pyramid-like BiAu13 cluster

    S. Zhang, Y. Zhang, X. Q. Yang, G. Q. Li and Z. W. Lu, New J. Chem., 2019, Advance Article , DOI: 10.1039/C9NJ01821B

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