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J Phys Condens Matter. 2013 May 22;25(20):205302. doi: 10.1088/0953-8984/25/20/205302. Epub 2013 Apr 23.

Single molecule capture by a doped monatomic carbon chain.

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School of Science, Xidian University, Xi'an 710071, People's Republic of China.


A B-doped monatomic carbon chain has fine molecular capture ability for H2O and especially for NO2, which is better than that of other doped monatomic carbon chains. At 300 K and 1 atm, the capture probability of a B-doped monatomic carbon chain is appreciable even in a NO2 concentration of 1 ppm, and the influence of the adsorbate on the quantum transport is notable for the detection. In contrast, a pure monatomic carbon chain shows its invulnerability to N2, O2, H2O, NO2, CO and CO2, and is incapable of molecule capture due to having too low adsorption ability and weak response to quantum conductance. In the investigation of these issues, a statistic mechanical model (Lin et al 2011 Europhys. Lett. 94 40002; 2012 Chin. Phys. Lett. 29 080504) was extended to predict the adsorption and desorption rates of molecules on nanodevices. The theoretical foundation of this model was further discussed and its accuracy was verified by molecular dynamics simulations.

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