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Evolution of the structural and electronic properties of AlnP13−n (n = 0–13) clusters

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Abstract

We perform calculations for the most stable structures of AlnP13−n semiconductor binary clusters with n = 0–13 by using genetic algorithm combined with density functional theory calculations. New lowest-lying AlnP13−n clusters (n = 1–11) are found. It is shown that Al12P1 favors slightly distorted icosahedra structure having a vertex phosphorus atom, not previously reported the icosahedra structure with a central phosphorus atom. The geometric structure and electronic properties are discussed. The results show that the binding energy increases monotonically with the increase in the number of aluminum atoms. The odd even oscillation curve of the second-order difference of total energy is reversed when the number of aluminum atoms n = 8. Al4P9 has relatively large second-order energy difference, large ionization energy, and large hardness, which is considered to be more chemically stable than other mixed clusters of AlnP13−n (n = 1–12) in our calculation. These results establish a more complete picture for the structural evolution of the medium-sized aluminum phosphorus clusters.

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  1. College of Physics and Electronic Information, Weifang University, Weifang, 261061, China

    Chang Hong Yao & Ying De Li

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Yao, C.H., Li, Y.D. Evolution of the structural and electronic properties of AlnP13−n (n = 0–13) clusters. Theor Chem Acc 141, 53 (2022). https://doi.org/10.1007/s00214-022-02912-7

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