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We have studied experimentally the phenomena of jump-to-contact (JC) andjump-out-of-contact (JOC) in gold electrodes. JC can be observed at the firstcontact when the two metals approach each other while JOC occurs in the lastcontact before breaking. When the indentation depth between the electrodes islimited to a certain value of conductance, a highly reproducible behaviour inthe evolution of the conductance can be obtained for hundreds of cycles offormation and rupture. Molecular dynamics simulations of this process show howthe two metallic electrodes are shaped into tips of a well-definedcrystallographic structure formed through a mechanical annealing mechanism. Wereport a detailed analysis of the atomic configurations obtained before contactand rupture of these stable structures and obtained their conductance usingfirst-principlesquantum transport calculations. These results help usunderstand the values of conductance obtained experimentally in the JC and JOCphenomena and improve our understanding of atomic-sized contacts and theevolution of their structural characteristics.

Understanding the structure of the first atomic contact in Gold