Quantum Chemical Study of X@Bi kPb m, Bi kPb m∙X, X@Sb kSn m, and Sb kSn m∙X Clusters

S. G. Semenov, M. E. Bedrina, V. A. Klemeshev, A. V. Titov

Research output: Contribution to journalArticlepeer-review


Abstract: Clusters (Ih)-(Cd,Hg, Yb)@(Pb12, Sn12), (C5v)-(Ag, Au)@BiPb11,(C5v)-Ag@SbSn11, (D5d)(Ni, Pd,Pt)@Bi2Pb10, (D5d)-Pd@Sb2Sn10,(C3v)-(Pb12,Sn12)·(Pb, Sr, Ba), closo-Bi2Pb10,closo-Bi2Pb4,closo-Sb2Sn4,(Ih)-Bi20,(Ih)-Kr@Bi20, and(Ih)-Ni12Bi20were studied by the DFT PBE0 method. Structures of (Ih)-(Pb,Sr)@(Pb12, Sn12), (Ih)-Ba@Pb12,(D5d)-(He,Ne)@Bi2Pb10, (C3v)-(Pb12,Sn12)∙Yb, (C5v)-(Pb12,Sn12)∙Hg, (Cs)-BiPb11∙(Ag,Au), (Cs)-SbSn11∙Ag,(Cs)-p-Bi2Pb10∙(Ni, Pd,Pt), and (Cs)-p-Sb2Sn10∙Pdclusters are metastable; structures of (Ih)-Ba@Sn12 and(D5d)-(Ar, Kr,Rn)@Bi2Pb10 are unstable. Inthe (Ih)-Ni12Bi20cluster, nickel atoms form η5-bonds with the faces ofthe Bi20 dodecahedron. In the isomers (D4h)- and (C2v)-(Bi, Sb)2(Pb,Sn)4, 6 orbitals of lone electron pairs and 8 bondingthree-center orbitals with populations of 2.00 make up a linearly dependent setof 14 natural orbitals. The oxidation state ΞX isassociated with the populations of orthogonal orbitals located outside the Xatom.

Original languageEnglish
Pages (from-to)241-250
Number of pages10
JournalRussian Journal of General Chemistry
Issue number2
StatePublished - Feb 2021

Scopus subject areas

  • Chemistry(all)


  • cluster
  • isomerism
  • linearly dependent orbitals
  • oxidation state
  • stability
  • structure

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