Theoretical studies of the structure of Ti8C12+ cluster: Existence of C12 cage structure surrounded by metal atoms

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The structure of Ti8C12+ cluster (cationic Ti met-car) was obtained by examining a large number of possible structures, ranging from regular to distorted dodecahedron with varied interatom distances and optimizing geometry by applying the Zerner's intermediate neglect of differential overlap self-consistent field unrestricted Hartree-Fock (ZINDO SCF UHF) method. Each of the two isomers that we characterized has the same basic structure, that is, 12 carbon atoms form a closely packed hollow polygonal structure (a distorted icosahedron) surrounded by 8 titanium atoms. Recently reported photodissociation results on metcars can be well explained by these structures.

Original languageEnglish (US)
Pages (from-to)10937-10941
Number of pages5
JournalJournal of physical chemistry
Issue number42
StatePublished - Jan 1 1993

All Science Journal Classification (ASJC) codes

  • Engineering(all)
  • Physical and Theoretical Chemistry

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