Materials Science Forum, Vol.426-4, 2399-2404, 2003
First-principle study on the reactions and dynamical electronic characteristics of electromigration on aluminum nanowires
We have simulated the reactions of hydrogen (H) species and the electromigration of the H adatom on the Aluminum (Al) nanowire based on the regional density functional theory. On the pentagonal coaxial Al nanowire, H atom can stabilize with adsorption energy of 2.5 eV, and H(2) molecule can be cleaved in two atoms by crossing over a quite small energy barrier. In the electromigration processes under the external electric field and current, the effective charge tensor densities due to dynamic and static wind force have been computed. These properties demonstrate significant figure for the driving force of electromigration.
Keywords:aluminum nanowires;electromigration;effective charge tensor density;first-principle calculation;regional density functional theory