Investigation of the mechanical and electronic properties of Ag-Au and Co-Au nanocontacts by the method of first-principle molecular dynamics

The atomic and electronic structures of AgAuAg, AuAgAg, and AuCoCo mixed nanocontacts are investigated by the method of first-principle molecular dynamics. The characteristic interatomic distances in contacts depending on their component composition are determined. The interrelationship between the structural and electronic properties of mixed nanocontacts is shown. The formation of stable bonds between the atoms of various elements in the contact chain, which makes it possible to explain the cause of stabilization and an increase in the contact strength at large interatomic distances is found. It is shown that the addition of Co atoms into pure-gold nanocontacts increases their strength (increases the breaking force of the contact), while the addition of Ag atoms leads to an increase in the range of interatomic distances at which the existence of the nanocontact is possible.