Electronic and Charge Properties of Titanium 2 and 4 nm Nanoclusters

In this work nanoclusters Ti 115 and Ti 935 with the size of 2 and 4 nm were studied by the semi-empirical calculation methods. Optimal geometry, orbitals, energies and charge structures were obtained for both individual and contacting nanoclusters. It was shown that the maxima of the total- and d-valence electronic densities are localized on the nanocluster’s surfaces of highest curvature. The minima of the total and d-electron densities are localized predominantly on the atoms of the near-surface layer of the surfaces with the smallest curvature. The binding energy per atom increases with an increase in the size of the nanocrystals; for individual nanocrystals it is slightly higher than for a system of two contacting nanocrystals. The density of electronic states of the system of 2 nm clusters in contact does not depend on the type of their contact.