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Design of Three-shell Icosahedral Matryoshka Clusters A@B12@A20 (A = Sn, Pb; B = Mg, Zn, Cd, Mn).
- Source :
-
Scientific Reports . 11/7/2014, p1-7. 7p. - Publication Year :
- 2014
-
Abstract
- We propose a series of icosahedral matryoshka clusters of A@B12@A20 (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 eV/atom). 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., [As@Ni12@As20]3- and [Sn@Cu12@Sn20]12-, follow the 108-electron rule, which originates from the high Ih symmetry and consequently the splitting of superatom orbitals of high angular momentum. More interestingly, two magnetic matryoshka clusters, i.e., Sn@Mn12@Sn20 and Pb@Mn12@Pb20, are designed, which combine a large magnetic moment of 28 µB, a moderate HOMO-LUMO gap, and weak inter-cluster interaction energy, making them ideal building blocks in novel magnetic materials and devices. [ABSTRACT FROM AUTHOR]
- Subjects :
- *GENETIC algorithms
*SYMMETRY
*ATOMIC clusters
*MAGNETIC materials
*MAGNETIC devices
Subjects
Details
- Language :
- English
- ISSN :
- 20452322
- Database :
- Academic Search Index
- Journal :
- Scientific Reports
- Publication Type :
- Academic Journal
- Accession number :
- 99513569
- Full Text :
- https://doi.org/10.1038/srep06915