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.
All Science Journal Classification (ASJC) codes
- Physical and Theoretical Chemistry