Abstract
The gentle control of the nanometric distance between two materials has paved theway for the recent experimental studies on the formation and breaking of metalnanocontacts. In this work, the evolution of Al nanowires along the stretchingprocess up to the final breaking is simulated with density functional calculations.This massive computational work involves the breaking of thick wires (with (111)and (100) orientations and 145 and 136 atoms respectively), and the influenceof O, C and H impurities on their mechanical and electrical properties. Thesesimulations show that, close to the breaking point, Al nanowires always develop a dimergeometry irrespective of the initial configuration, crystallographic orientation and thepresence of point defects, explaining the universal behaviour of the force and theconductance found in the last stages of the stretching process in all the experiments.
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