2008

TheoryC 1000 Investigation of Size-Selective Zr2@Sin (n = 16—24) Caged Clusters. — Geome-

tries, relative stabilities, electronic properties, and ionization potentials of the title clus-ters are computed using the DFT approach. Two new isomers, naphthalene-like and dodecahedral Zr2Si20 are predicted as low-lying conformers. Furthermore, the existence of new quasi-one-dimensional naphthalene-like ZrnSim nanotubes is reported. — (WANG*, J.; LIU, J. H.; J. Phys. Chem. A 112 (2008) 20, 4562-4567; Inst. Intelligent Mach., Chin. Acad. Sci., Hefei, Anhui 230031, Peop. Rep. China; Eng.) —W. Pewestorf

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