Repository of Research and Investigative Information

Repository of Research and Investigative Information

Hormozgan University of Medical Sciences

Sensing properties of BN nanotube toward carcinogenic 4-chloroaniline: A computational study

(2016) Sensing properties of BN nanotube toward carcinogenic 4-chloroaniline: A computational study. Physica E.

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Abstract

The viability of using a BN nanotube for detection of para-chloroaniline molecule was studied by means of density functional theory calculations. The results indicate that the molecule prefers to be adsorbed on the intrinsic BN nanotube from its N atom, releasing energy of 0.65 eV without significant effect on the electrical conductivity of the tube. Thus, para-chloroaniline cannot be detected using this intrinsic nanotube. To overcome this problem, a nitrogen atom of the tube wall was replaced by a Si atom. It was shown that the Si-doped tube not only can adsorb the molecule strongly, but also may detect its presence because of the drastic increase of the electrical conductivity of the tube.

Item Type: Article
Keywords: Electronic properties Sensor BN nanotube Adsorption
Subjects: NANOTECHNOLOGY
environmental health
Divisions: Research Vice-Chancellor Department > Infectious and Tropical Diseases Research Center
Depositing User: مركز تحقيقات بيماريهاي عفوني
URI: http://eprints.hums.ac.ir/id/eprint/2647

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