Abstract
The interaction of a formaldehyde molecule with a BeO nanotube was explored by means of density functional calculations. It was found that formaldehyde prefers to be adsorbed on a Be–O bond of the tube wall with the change of Gibbs free energy of 18.9kcal/mol at 1atm and 298K. This adsorption process significantly shifts the lowest unoccupied molecular orbital of the tube to lower energies, thereby reducing the gap of the tube from 7.04 to 4.19eV. It suggests that BeO nanotube may generate an electrical signal in the presence of formaldehyde molecule because of the conductance change. Also, we investigated the effect of humidity on this sensor.
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