Sensing of Sarin Nerve Agent by BN Nanoclusters: DFT and TDDFT Calculation

• Published in: Brazilian journal of physics 2022-04, Vol.52 (2), Article 56
• Main Authors: Mohammad Alizadeh, Mahdi, Salimi, Farshid, Ebrahimzadeh-Rajaei, Gholamreza
• Format: Article
• Language: English
• Subjects: Adsorption; Atomic Physics; Blue shift; Density functional theory; Electrical resistivity; Mathematical analysis; Nanoclusters; Physics; Physics and Astronomy; Recovery time; Sarin
• ISSN: 0103-9733; 1678-4448
• DOI: 10.1007/s13538-022-01073-z

The evaluation of sarin nerve agent detection was performed by BN nanoclusters using density functional theory (DFT) calculations. The obtained findings indicate no considerable interaction between B 24 N 24 nanocluster and sarin molecule. Thus, pure B 24 N 24 is not highly sensitive against sarin’s presence regarding weak interactions (−7.68 kcal mol −1 ). To construct a more suitable BN nanocluster for detection, sarin was adsorbed on the AlB 23 N 24 and GaB 23 N 24 nanoclusters. The investigated adsorption energy of sarin on the AlB 23 N 24 and GaB 23 N 24 surface was −43.91 and −31.83 kcal mol −1 , respectively. After adsorption of sarin on the AlB 23 N 24 and GaB 23 N 24 , the calculated change in electrical conductivity were 21.59% and 29.01%, respectively. Therefore, a considerable change in electrical conductivity (σ) of AlB 23 N 24 and GaB 23 N 24 was observed while the change of B 24 N 24 is negligible. This change in conductivity can be considered a signal to detect the sarin. However, electrical conductivity in AlB 23 N 24 and GaB 23 N 24 indicated an ideal change but only GaB 23 N 24 nanocluster indicated a suitable short recovery time (approximately 0.03 s for sarin desorption). The UV–vis spectra analysis shows that the sarin/GaB 23 N 24 complex exhibits a blue shift toward lower wavelengths. These results show that it is possible to utilize the GaB 23 N 24 for the detection of toxic sarin molecule.