@article {61, title = {Role of temperature in the formation and growth of gold monoatomic chains: A molecular dynamics study}, journal = {Physical Review B}, volume = {88}, year = {2013}, month = {Dec-31-2013}, pages = {235438}, abstract = {

The effect of temperature on the formation and growth of monoatomic chains is investigated by extensive molecular dynamics simulations using a semiempirical potential based on the second-moment approximation to the tight-binding Hamiltonian. Gold nanowires, with an aspect ratio of \∼13 and a cross section of \∼1 nm2, are stretched at a rate of 3 m/s in the range of temperatures 5\–600 K with 50 initial configurations per temperature. A detailed study on the probability to form monoatomic chains (MACs) is presented. Two domains are apparent in our simulations: one at T\<100 K, where MACs develop from crystalline disorder at the constriction, and the other at T\>100 K, where MACs form as a consequence of plastic deformation of the nanowire. Our results show that the average length of the formed MACs maximizes at T=150\ K, which is supported by simple energy arguments.

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}, doi = {10.1103/PhysRevB.88.235438}, author = {Robinson Cortes-Huerto and T. Sondon and Andres Sa{\`u}l} }