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Issue 19, 2017
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A detailed investigation into the geometric and electronic structures of CoBQn (n = 2–10, Q = 0, −1) clusters

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Abstract

Here, transition metal (TM) cobalt-centered pure boron clusters were examined using both the CALYPSO (Crystal structure AnaLYsis by Particle Swarm Optimization) method and DFT (density functional theory) calculations. The ground states of CoBQn (n = 2–10, Q = 0, −1) mainly featured planar and quasi-planar structures except for neutral CoB7 which had an umbrella structure. Furthermore, analysis of the stability and electronic properties showed that the magic CoB7 cluster possessed great stability and a surprisingly large HOMO–LUMO gap. The simulated photoelectron spectra (PES) of the structures of the anionic ground state clusters are in agreement with the experimental spectra, indicating that the obtained ground state structures are the true minima. Molecular orbital (MO) and adaptive natural density partitioning (AdNDP) analyses revealed that the 3d atomic orbital (AO) of the Co atom and most of the B–B σ-bonds in the B6 rings contributed to the stabilization of the neutral, umbrella-shaped, magic CoB7 cluster.

Graphical abstract: A detailed investigation into the geometric and electronic structures of CoBQn (n = 2–10, Q = 0, −1) clusters

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Publication details

The article was received on 02 Jul 2017, accepted on 22 Aug 2017 and first published on 23 Aug 2017


Article type: Paper
DOI: 10.1039/C7NJ02377D
Citation: New J. Chem., 2017,41, 11208-11214
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    A detailed investigation into the geometric and electronic structures of CoBQn (n = 2–10, Q = 0, −1) clusters

    P. Li, G. Sun, J. Bai, W. Wang, G. Bao and C. Lu, New J. Chem., 2017, 41, 11208
    DOI: 10.1039/C7NJ02377D

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