Abstract
We have carried out extensive LDA calculations to investigate the structures of small (AlP)N clusters.We find that the polarity of the Al-P bond has a significant effect on the cluster geometries and that the need to minimize electrostatic repulsion between relatively diffuse lone pair electrons on phosphorous atoms is a dominant energetic consideration in the structural arrangement.
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Tomasulo, A., Ramakrishna, M.V. Computational studies of small (AlP)N clusters. Z Phys D - Atoms, Molecules and Clusters 40, 483–485 (1997). https://doi.org/10.1007/s004600050258
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DOI: https://doi.org/10.1007/s004600050258