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Different orientations of molecular water on neutral and charged aluminium clusters Al17 n± (n = 0–3)

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Abstract

Some aluminium clusters of specific sizes have attracted much attention because of their catalytic properties. Here, adsorptions of molecular water on Al17 n± (n = 0−3) clusters were investigated using density functional theory with all electron spin-polarized calculations under the generalized gradient approximation. Among the bare Al17 n± (n = 0−3) clusters, the neutral particle seems to have the shortest average Al-Al bond length, while the Al17 − anion has the lowest energy. From the spatial distributions of the highest occupied molecular orbitals in the Al17 n± (n = 0−3) clusters, it was found that the free electrons are prone to occupying the sites with large curvatures. An extensive structure search was performed to identify the low-energy conformations of (Al17H2O)n± (n = 0−3) complexes. The stabilities and geometries revealed that the anionic Al17 n- (n = 1−3) clusters are prone to hydrogen-affinity adsorptions with long Al-H2O distances, while the neutral Al17 and cationic Al17 n+ (n = 1−3) clusters favour oxygen-affinity adsorptions with short Al-H2O distances. The calculated geometrical structures, electronic structures and populations indicated that the hydrogen-affinity and oxygen-affinity adsorptions correspond to physisorptions and chemisorptions, respectively. Strong electric field intensities were found at the centre of the H2O molecules for the neutral Al17H2O and cationic (Al17H2O)n+ (n = 1−3) complexes, with a magnitude of about 22 V/nm. The spatial distributions of the electrons and the adsorption behaviour of the water molecules can be regarded as the microscopic tip effect, which can be employed to predict or design different molecular orientations on the cluster surfaces.

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Authors and Affiliations

  1. College of Electrical and Information Engineering, Southwest University for Nationalities, Chengdu, 610041, P.R. China

    Yiliang Liu, Ming Jiang, Ming Xu & Fei Yu

  2. Institute of Atomic and Molecular Physics, Sichuan University, Chengdu, 610065, P.R. China

    Yawen Hua

  3. Science and Technology on Surface Physics and Chemistry Laboratory, Mianyang, 621907, P.R. China

    Jun Chen

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  1. Yiliang Liu
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Correspondence to Yiliang Liu or Ming Xu.

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Liu, Y., Hua, Y., Jiang, M. et al. Different orientations of molecular water on neutral and charged aluminium clusters Al17 n± (n = 0–3). Eur. Phys. J. D 67, 194 (2013). https://doi.org/10.1140/epjd/e2013-40013-x

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