Quantum Chemical Study of X@BikPbm, BikPbm.X, X@SbkSnm, and SbkSnm.X Clusters

摘要

-Clusters (Ih)-(Cd, Hg, Yb)@(Pb12, Sn12), (C5)-(Ag, Au)@BiPbi 1, (C5)-Ag@SbSnii, (D5d)(Ni, Pd, PO@Bi2Pb10, (D5d)-Pd@Sb2Snlo, (C3)-(Pb12, Sn12)"(Pb, Sr, Ba), closo-Bi2Pb10, closo-Bi2Pb4, closo-Sb2Sn4, VO-Bizo, (/h)-Kr@Bi20, and (/h)-Nii2Bi20 were studied by the DFT PBEO method. Structures of (/h)-(Pb, Sr)@(Pb12, Sn12), (/h) -B a@Pb 12, (D5d)-(He, Ne)@Bi2Pbio, (C3,)-(Pb12, Sn12).Yb, (C5,)-(Pb 12, Sn12).Hg, (Cs) -B iPb.(Ag, Au), (Cs)-SbSnii "Ag, (c)-p-Bi2Pb10.(Ni, Pd, Pt), and (Cs)-p-Sb2Sn10.Pd clusters are metastable; structures of (Ih)-Ba@ Sn12 and (D5d)-(Ar, Kr, Rn)@Bi2Pb10 are unstable. In the (/h)-Nii2Bi20 cluster, nickel atoms form 115 -bonds with the faces of the Bi20 dodecahedron. In the isomers (D4h)- and (C2)-(Bi, Sb)2(Pb, Sn)4, 6 orbitals of lone electron pairs and 8 bonding three -center orbitals with populations of 2.00 make up a linearly dependent set of 14 natural orbitals. The oxidation state Ex is associated with the populations of orthogonal orbitals located outside the X atom.