The Puzzling Stability of Monatomic Gold Wires
J. A. Torres, E. Tosatti, A. Dal Corso, F. Ercolessi, J. J. Kohanoff, F. D. Di Tolla, J. M. Soler
Abstract
We have examined theoretically the spontaneous thinning process of tip-suspended nanowires, and subsequently studied the structure and stability of the monatomic gold wires recently observed by Transmission Electron Microscopy (TEM). The methods used include thermodynamics, classical many-body force simulations, Local Density (LDA) and Generalized Gradient (GGA) electronic structure calculations as well as ab-initio simulations including the two tips. The wire thinning is well explained in terms of a thermodynamic tip suction driving migration of surface atoms from the wire to the tips. For the same reason the monatomic wire becomes progressively stretched. Surprisingly, however, all calculations so far indicate that the stretched monatomic gold wire should be unstable against breaking, contrary to the apparent experimental stability. The possible reasons for the observed stability are discussed.
Create a lesson
Related papers
Temperature dependence of the charge density from first principles: application to the (222) forbidden reflection in silicon
Jean Paul Nery, Raveena Gupta, Olle Hellman et al.
Coupled anisotropic weak topological states and Floquet mixed-parity altermagnetism in two-dimensional Su-Schrieffer-Heeger models
Kunyuan Feng, Xibin Liu, Chenchen Liu et al.
Grain Boundary Phase Transitions Enable Diffusionless Climb of Disconnections
Md Sharier Nazim, Giacomo Po, Nikhil Chandra Admal
3D Cloud Component Analysis of Atomic Structures
Pai Li
Benchmarking of Fast and Interpretable UF Machine Learning Potentials
Pawan Prakash, Sam Dong, Richard G. Hennig
Grain-Boundary Premelting in High-Entropy Transition Metal Carbides
Marium M. Mou, Caleb Schenck, Samuel E. Daigle et al.