Laser Irradiation of Atomic Chains: A Show-Case Study Based on the Density Functional Theory

This study is motivated by recent applications of short laser pulses to the manipulation of structures at the atomic scale and is based on the Density Functional theory. The structures considered are linear monoatomic chains formed by covalent and metallic atoms (i.e. Si, As and Al, Ag) and the calculations illustrate their evolution under laser irradiation. The results show that the modification of the chain structure spans from a slightly relaxation of the internuclear distances to fragmentation and illustrate the energies and the times needed to induce those changes.