Adsorption and sensing of an anticancer drug on the boron nitride nanocones; a computational inspection

Abstract

The electrical response of boron nitride nanocones (BNNCs) to 5-Fluorouracil (5FU) drug was investigated by first-principle density functional theory (DFT). The adsorption of 5FU causes a significant decrease in the BNNCs HOMO-LUMO gap (from 4.60 to 3.39 eV), thereby, the electrical conductivity has also increased. It indicates that the BNNCs could be an appropriate candidate for 5FU detection and may be used in the electronic sensors. Furthermore, the work function of BNNCs is influenced by the 5FU adsorption and the work function of BNNCs is reduce about 18.99%, it could also be a work function based sensor for the detection of 5FU. The BNNCs have also the advantage of short recovery time about 4.25 ms for desorption of 5FU.

Keywords:

• Adsorption
• DFT
• born nitride nanocones
• electronic sensitivity
• work function

Acknowledgement

This work was supported by financial support from the natural science fund for colleges and universities in Jiangsu Province of China (17KJB180005), the Natural Science Foundation of Jiangsu Province (BK20150935), the Sino-foreign cooperation in running a high-level demonstrative university construction, and the project development in Jiangsu Province of China (Second Batch). We also thank EdiTar Bio-Tech Ltd. (Nanking, China) for language editing.

Disclosure statement

No potential conflict of interest was reported by the author(s).