Abstract: We carried out first-principle electronic structures and energy calculations for a series of infinitely long, ultrathin titanium wires. The electric conductance of these wires was computed. The present results show that, for the nanoscale regime we studied, the cohesive energies per atom of the wires are much lower than that of Ti bulk, and are roughly linear with the reciprocal of the radius of the wires. The electronic structures of the ultrathin wires show strong correlations to the sizes and structures of the wires and start to show bulk behavior when the wires are around 1 nm in diameter, which are similar to the properties of Ti clusters. The electric conductance of the wire increased as the diameter of the wire increased, and the number of channels open for conduction is decided by the size and structural symmetry of the wire.

Key words: Titanium ultrathin wire, Electronic structure, Ab initio calculation