Predicting the stability of nanodevices
Applied Ion Beam Physics Laboratory, Institute of Modern Physics, Department of Nuclear Science and Technology, Fudan University - Shanghai 200433, China
Accepted: 4 April 2011
A simple model based on the statistics of single atoms is developed to predict the stability or lifetime of nanodevices without empirical parameters. Under certain conditions, the model produces the Arrhenius law and the Meyer-Neldel compensation rule. Compared with the classical molecular-dynamics simulations for predicting the stability of monatomic carbon chain at high temperature, the model is proved to be much more accurate than the transition state theory. Based on the ab initio calculation of the static potential, the model can give out a corrected lifetime of monatomic carbon and gold chains at higher temperature, and predict that the monatomic chains are very stable at room temperature.
PACS: 05.20.Dd – Kinetic theory / 81.07.Vb – Quantum wires / 71.15.Pd – Molecular dynamics calculations (Car-Parrinello) and other numerical simulations
© EPLA, 2011