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Comparison of Magnetic Properties between Spin Singlet and Triplet Li3Al −4 Clusters

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Abstract

With a second-order Møller–Plesset perturbation theory and Hartree–Fock nuclear magnetic resonance calculations, we investigated the magnetic properties of spin singlet and triplet Li3Al −4 clusters. The obtained gauge-independent atomic orbital magnetic shielding tensors confirm the paramagnetism of singlet Li3Al −4 and diamagnetism of the triplet. The planar rings composed of four aluminum atoms make the magnetic properties of Li3Al −4 clusters versatile. The localized molecular orbital, low symmetry of geometric conformation and narrow gap between the highest occupied molecular orbital and the lowest unoccupied molecular orbital are found to correlate with the paramagnetism of singlet Li3Al −4 . The origin of the paramagnetism is explained. In triplet Li3Al −4 , the two outmost orbitals are degenerate, causing a conversion from the paramagnetism to diamagnetism.

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Authors and Affiliations

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

    R. J. Zhang & X. Q. Wang

  2. Department of Applied Chemistry, Dongguan University of Technology, Dongguan, Guangdong, 523106, China

    F. L. Cheng

Authors
  1. R. J. Zhang
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  2. X. Q. Wang
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  3. F. L. Cheng
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Correspondence to X. Q. Wang.

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Zhang, R.J., Wang, X.Q. & Cheng, F.L. Comparison of Magnetic Properties between Spin Singlet and Triplet Li3Al −4 Clusters. J Clust Sci 18, 431–443 (2007). https://doi.org/10.1007/s10876-007-0116-y

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  • DOI: https://doi.org/10.1007/s10876-007-0116-y

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