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发布时间：2019-03-09

论文类型：期刊论文

发表时间：2014-11-07

发表刊物：SCIENTIFIC REPORTS

收录刊物：Scopus、SCIE、PubMed

卷号：4

页面范围：6915

ISSN号：2045-2322

摘要：We propose a series of icosahedral matryoshka clusters of A@B-12@A(20) (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 A(21)B(12) binary clusters. All of these icosahedral matryoshka clusters, including two previously found ones, i.e., [As@Ni-12@As-20](3-) and [Sn@Cu-12@Sn-20](12-), follow the 108-electron rule, which originates from the high I-h symmetry and consequently the splitting of superatom orbitals of high angular momentum. More interestingly, two magnetic matryoshka clusters, i.e., Sn@Mn-12@Sn-20 and Pb@Mn-12@Pb-20, are designed, which combine a large magnetic moment of 28 mu(B), a moderate HOMO-LUMO gap, and weak inter-cluster interaction energy, making them ideal building blocks in novel magnetic materials and devices.