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Density functional study of structural and electronic properties of Al n P (2 ≤ n ≤ 12) clusters

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Abstract

Low-lying equilibrium geometric structures of Phosphorus-doped aluminum cluster Al n P (n = 2–12) clusters obtained by an all-electron linear combination of atomic orbital approach, within spin-polarized density functional theory, are reported. The binding energy, dissociation energy, and stability of these clusters are studied within the local spin density approximation (LSDA) and the three-parameter hybrid generalized gradient approximation (GGA) due to Becke-Lee-Yang-Parr (B3LYP). Ionization potentials, electron affinities, hardness, and static polarizabilities are calculated for the ground-state structures within the GGA. It is observed that symmetric structures with the P atom occupying a peripheral position are lowest-energy geometries of Al n P (n = 2, 4–11), while the P impurities of Al3P and Al12P prefer to occupy internal sites in the aluminum clusters. Generalized gradient approximation extends bond lengths as compared to the LSDA lengths. The odd-even oscillations in the dissociation energy, the second differences in energy, the HOMO–LUMO gaps, the ionization potential, the electron affinity, and the hardness are more pronounced within both GGA and LSDA. The stability analysis based on the energies clearly shows the clusters with an even number of valence electrons are more stable than clusters with odd number of valence electrons.

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Acknowledgments

This work was financially supported by the National Natural Science Foundation of China (Grant No. 20603021), Youth Foundation of Shanxi (2007021009) and the Youth Academic Leader of Shanxi.

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  1. School of Chemistry and Material Science, Shanxi Normal University, Linfen, 041004, China

    Ling Guo & Haishun Wu

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  1. Ling Guo
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  2. Haishun Wu
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Correspondence to Ling Guo.

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Guo, L., Wu, H. Density functional study of structural and electronic properties of Al n P (2 ≤ n ≤ 12) clusters. J Nanopart Res 10, 341–351 (2008). https://doi.org/10.1007/s11051-007-9258-y

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