Abstract
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 language | English (US) |
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Pages (from-to) | 10937-10941 |
Number of pages | 5 |
Journal | Journal of physical chemistry |
Volume | 97 |
Issue number | 42 |
DOIs | |
State | Published - Jan 1 1993 |
All Science Journal Classification (ASJC) codes
- General Engineering
- Physical and Theoretical Chemistry