Structural and transport properties of aluminum atomic wires

We report a first-principles calculation of structural properties and quantum conductance of aluminum atomic wires. Our data together with a simple model allows us to predict the behavior of the elastic constant C-11 as a function of the cross-sectional size of the free-standing wires. The quantum molecular dynamics, performed at both 0 and 300 K, provides information concerning the stability of these atomic wires. For the most stable wire, relaxation at 0 K causes a change of approximately 2-4 % in atomic positions, and room temperature contributes another 4-6 %. We obtain the quantum conductance of these wires by combining density functional theory and a three-dimensional evaluation of the scattering matrix. The structures obtained from the quantum molecular-dynamics simulations are examined and transport properties compared. [S0163-1829(98)01444-1].