Interrupted chain-assisted Al atomic wires on Si(211): Density functional calculations

Possibility for the formation of stable Al atomic wire on the Si(211) surface is investigated using density functional theory based total energy calculations. The stable adsorption sites and the surface structures at various sub-monolayer coverages of Al are presented. It is found that the most stable and natural surface structures around one monolayer coverage is either 1 × 5 or 1 × 6 which agrees with experimental observations. More significantly, our study revealed that unlike the case of Ga the formation of continuous atomic Al chains assisted by interrupted Al chains may be possible by controlling the experimental conditions (pressure and temperature) such that the µ Al remains within ∼ 0 . 3 eV from the bulk value. While the Al covered Si(211) surface may be metallic or semiconducting, the Ga covered Si(211) is always semiconducting in nature below 1 ML coverage. Also significant is the fact that Al atoms move from groove sites to the sites between terrace and trench atoms through lower energy channels as the coverage goes from 1/8 monolayer to 1/4 monolayer.