Release Time:2019-03-09  Hits:

Indexed by: Journal Article

Date of Publication: 2014-11-07

Journal: SCIENTIFIC REPORTS

Included Journals: Scopus、SCIE、PubMed

Volume: 4

Page Number: 6915

ISSN: 2045-2322

Abstract: 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.