Abstract:
Stable titanium-carbide atomic clusters were discovered in
molecular-beam experiments. Larger metal-carbon species were seen as
sharp 'magic number' peaks in mass spectroscopy. They exhibit cubic lattice
structures and therefore are designated as nanocrystals . However, the
experiments also suggest that carbon atoms are disfavored at corner sites
of the particle. We have conducted a density functional theory
investigation of the bonding and vibrational properties of titanium-carbide
nanocrystals and show that carbon atoms are significantly more
weakly bound to corner sites than are titanium atoms.
©Andreas Voigt