Isomers of neutral Ti met-car: A theoretical study

Different isomer structures of neutral Ti met-car (Ti₈C₁₂) have been studied in order to compare their stabilities and structural features. These isomers include distorted dodecahedral (DD) and metal decorated C₁₂ cage (MDC) structures. As in the cationic cluster (already reported), the MDC gives two similar isomers. In one isomer eight Ti atoms are arranged at the corners of a distorted cube (cubic isomer), and in the other isomer (noncubic) the metal atoms show a remarkable variation from the cubic arrangements and give the most stable Ti met-car structure. The DD structure is found to be less stable than the MDC structure and fails to explain the photodissociation results. The MDC structure can explain both the photodissociation as well as the other reported experimental results and is the most likely formed cluster type in the experiment.