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Design of Three-Shell Icosahedral Matryoshka Clusters A@B12@A20 (A = Sn, Pb; B = Mg, Zn, Cd, Mn)

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Journal Article - Open Access

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University of Puerto Rico at Rio Piedras San Juan Puerto Rico

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We propose a series of icosahedral matryoshka clusters of AB12A20 A Sn, Pb B Mg, Zn, Cd, which possess large HOMO-LUMO gaps 1.29 to 1.54 eV and low formation energies 0.06 to 0.21 eVatom. A global minimum search using a genetic algorithm and density functional theory calculations confirms that such onion-like three-shell structures are the ground states for these A21B12 binary clusters. All of these icosahedral matryoshka clusters, including two previously found ones, i.e., AsNi12As203- and SnCu12Sn2012-, follow the 108-electron rule, which originates from the high Ih symmetry and consequently the splitting of super atom orbitals of high angular momentum. More interestingly, two magnetic matryoshka clusters, i.e., SnMn12Sn20 andPbMn12Pb20, are designed, which combine a large magnetic moment of 28 microB, a moderate HOMO-LUMO gap, and weak inter-cluster interaction energy, making them ideal building blocks in novel magnetic materials and devices.

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  • Atomic and Molecular Physics and Spectroscopy

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