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Biomolecular Sensing Using Carbon Nanotubes: A Simulation Study

Publication Type:

Journal Article


International Journal of High Speed Electronics and Systems, Volume 18, Issue 4, p.879-887 (2008)


Carbon nanotubes; biosensors; molecular dynamics; ab initio simulations.


A simulation study using molecular dynamics and the density-functional-theory/non-equilibrium-Green’s-function approach has been carried out to investigate the potential of carbon nanotubes (CNT) as molecular-scale biosensors. Single molecules of each of two amino acids (isoleucine and asparagine) were used as the target molecules in two separate simulations. The results show a significant suppression of the local density of states (LDOS) in both cases, with a distinct response for each molecule. This is promising for the prospect of CNT-based single-molecule sensors that might depend on the LDOS, e.g., devices that respond to changes in either conductance or electroluminescence.

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Sensors and Actuators