Geometric and magnetic properties of the neutral MPb 10 and [MPb 10] 2 clusters (M=Fe, Co, Ni)

Xuan Chen, Kaiming Deng*, Chuanyun Xiao, Jiuhua Chen, D. E. Ellis

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

6 Scopus citations

Abstract

The geometric properties of the MPb 10 monomers and their dimers (M=Fe, Co, Ni) are studied using the density-functional method. A lot of geometries of MPb 10 have been searched. We found that the transition metal (M=Fe, Co, Ni) atom is favorable to be encapsulated into the Pb 10 cage, and the structure of MPb 10 with an encapsulated square antiprism is energetically favorable. Furthermore, these monomers could be assembled stable dimers and retain their structural identity. The most stable structure of the [MPb 10] 2 dimer is the two MPb 10 monomers to be bound at the triangles facing upside down to each other. In addition, the weak interaction as well as the stability of NiPb 10 cluster, suggests that NiPb 10 seems better adapted for the purposes of cluster assembling. Meanwhile, the magnetic properties of these monomers and dimers are also investigated.

Original languageEnglish (US)
Pages (from-to)73-76
Number of pages4
JournalComputational and Theoretical Chemistry
Volume971
Issue number1-3
DOIs
StatePublished - Sep 15 2011

Keywords

  • Density functional theory
  • Dimerization
  • Geometric structure
  • MPb clusters

ASJC Scopus subject areas

  • Biochemistry
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

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