Predicting the chemical stability of monatomic chains
1 School of Science, Xidian University - Xi'an 710071, PRC
2 Department of Applied Physics, School of Science, Xi'an Jiaotong University - Xi'an 710049, PRC
Received: 7 December 2012
Accepted: 6 February 2013
A simple model for evaluating the thermal atomic transfer rates in nanosystems (Lin Z.-Z. et al., EPL, 94 (2011) 40002) was developed to predict the chemical reaction rates of nanosystems with small gas molecules. The accuracy of the model was verified by MD simulations for molecular adsorption and desorption on a monatomic chain. By the prediction, a monatomic carbon chain should survive for 1.2 × 102 years in the ambient of 1 atm O2 at room temperature, and it is very invulnerable to N2, H2O, NO2, CO and CO2, while a monatomic gold chain quickly ruptures in vacuum. It is worth noting that since the model can be easily applied via common ab initio calculations, it could be widely used in the prediction of chemical stability of nanosystems.
PACS: 81.07.Vb – Quantum wires / 82.20.Db – Transition state theory and statistical theories of rate constants / 34.50.Lf – Chemical reactions
© EPLA, 2013