Influence of Relativistic Effects on the Contact Formation of Transition Metals

Abstract

Our analysis of the contact formation processes undergone by Au, Ag, and Cu nanojunctions reveals that the distance at which the two closest atoms on a pair of opposing electrodes jump into contact is, on average, 2 times longer for Au than either Ag or Cu. This suggests the existence of a longer-range interaction between those two atoms in the case of Au, a result of the significant relativistic energy contributions to the electronic structure of this metal, as confirmed by ab initio calculations. Once in the contact regime, the differences between Au, Ag, and Cu are subtle, and the conductance of single-atom contacts for metals of similar chemical valence is mostly determined by geometry and coordination. ; This work has been funded by the Spanish Government through Grants No. FIS2013-47328 and No. MAT2016-78625 and the Conselleria d'Educació, Investigació, Cultura i Esport de la Generalitat Valenciana, PROMETEO/2017/139. C. S. gratefully acknowledges financial support from SEPE Servicio Público de Empleo Estatal. W. D. acknowledges funding from the National Research Foundation of South Africa through the Innovation Doctoral scholarship programme, Grant No. UID 102574.