FORMATION AND STABILITY OF DODECAHEDRAL AND FCC STRUCTURES IN METAL-CARBON CLUSTERS

The electronic structure and stability of the met-cars and the fcc TiC fragments has been investigated using the self-consistent molecular orbital calculations within the density functional theory. The fcc fragments are shown to be more stable than the dodecahedral met-cars. The formation of met-cars or the fcc clusters in beams is shown to be governed by the relative composition of Ti and C atoms. The stability of met-cars formed from elements across the transition metal series is proposed to be related to the transition metal ionization potential.