Electronic Structure Effects on the Formation and the Stability of Suspended Transition Metal Monatomic Chains
A Hasmy, Luis C. Rincon, R M. Hernandez, V Mujica, M Marquez, Carlos A. Gonzalez
In spite of the intense research activities devoted to the study of the achieved thinner wire (a suspended linear monatomic chain (1-19)), the high stability and the linear structure that this chain exhibits still remain a mysterious(11; 12). Moreover, the possible formation of these chains in 3d and 4d transition metals continue to be challenging since depending on the considered identification technique the conclusion turns out to be different (6; 7; 9; 10). Here we report a systematic quantum atomistic study to show that at low temperature (4 K) gold, silver and copper exhibit linear and stable monatomic chains, and that these two last elements tend to form shorter chains. Such stability is associated to the persisting sd orbital hybridization along the chains, which is affected when the system is heated in an amount that depends on the particular transition metal specie. The good agreement found between our simulated histogram distribution of chain lengths and previous experiments (9; 10) reveals the robustness and the predictive ability of the theoretical approximation considered here.
atomic wires, dynamics, nanocontacts, orbital hybridization, tight binding
, Rincon, L.
, Hernandez, R.
, Mujica, V.
, Marquez, M.
and Gonzalez, C.
Electronic Structure Effects on the Formation and the Stability of Suspended Transition Metal Monatomic Chains, Nature Materials
(Accessed September 26, 2023)