When do nanowires break? A model for the theoretical study of the long-term
P. VÉLEZ; S.A. DASSIE; E.P.M. LEIVA
CHEMICAL PHYSICS LETTERS
ELSEVIER SCIENCE BV
Año: 2008 vol. 460 p. 261 - 265
A model is developed to study the long-term stability of monoatomic nanowires in terms of the nudged elastic band method and first-principles calculations. The model considers the elongation of a nanowire under a procedure that must be slow as compared with molecular motion. Test studies are performed for a simple system and excellent agreement is obtained when the theoretical predictions are compared with experimental results from the literature.