Structural and electronic properties of small titanium-carbon clusters (metcars)

We present results of density-functional tight-binding calculations on smal l titanium carbohedrene clusters (Ti metcars) TimCn with m = 7, 8 and n = 1 0-14. The structure optimization was performed within our newly developed g enetic algorithm, which operates on a given (randomly chosen) population of clusters to generate new clusters of lower total energy by using certain e volutionary aspects. The structural and electronic properties of the result ing structures are analyzed. Especially Ti8C12, which is the most dominant and stable metcar in experiments, has been investigated, but did not turn o ut to be energetically favoured.