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Geometrical structures and possible dissociation channels of MnP + n (n = 2–8) binary cluster ions

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Abstract

An all-electron (AE) calculation on the geometrical structures and possible dissociation channels of MnP + n (n = 2–8) cluster ions has been performed by using density functional theory with the generalized gradient approximation (GGA) at PW91 level. The lowest energy structures of MnP + n (n = 2–8) cluster ions may be regarded as the outcome of bonding between Mn atom and one or two units of P2, P3, and P4. The most possible dissociation channels of MnP + n (n = 2–8) cluster ions are the detachment of P2, P3, or P4 unit. These conclusions are basically consistent well with previous works in which the P2 and P4 structures are regarded as two relatively stable units and easy to be stripped.

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Acknowledgments

This work is supported by the Fundamental Research Funds for the Central Universities (No. CDJXS10100034).

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Authors and Affiliations

  1. College of Physics, Chongqing University, Chongqing, 400044, China

    Xiangjun Kuang, Xinqiang Wang & Gaobin Liu

  2. School of Science, Southwest University of Science and Technology, Mianyang, 621010, Sichuan, China

    Xiangjun Kuang

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  1. Xiangjun Kuang
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  2. Xinqiang Wang
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  3. Gaobin Liu
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Correspondence to Xiangjun Kuang or Xinqiang Wang.

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Kuang, X., Wang, X. & Liu, G. Geometrical structures and possible dissociation channels of MnP + n (n = 2–8) binary cluster ions. Struct Chem 23, 29–35 (2012). https://doi.org/10.1007/s11224-011-9846-4

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  • DOI: https://doi.org/10.1007/s11224-011-9846-4

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