Sensitivity Investigation of SW-B₈₀N₈₀ Nanotube to Polychlorinated Biphenyl-153 (PCB-153): DFT Methods

References

• Faroon, O. M., S. Keith, D. Jones, and C. De Rosa. “Carcinogenic effects of polychlorinated biphenyls.” Toxicol.ind. health 17 (2) (2001): 41–62.
   PubMed Web of Science ®Google Scholar
• Steenland, K., M. J. Hein, R. T. Cassinelli, M. M. Prince, N. B. Nilsen, E. A. Whelan, M. A. Waters, A.M. Ruder, and T.M. Schnorr. “Polychlorinated biphenyls and neurodegenerative disease mortality in an occupational cohort.” Epidemiology 17(1) (2006): 8–13.
   PubMed Web of Science ®Google Scholar
• Alyar, H., M. Bahat, Z. Kantarcı, and E. Kasap. “Torsional potential and nonlinear optical properties of phenyldiazines and phenyltetrazines.” Comput.Theor. Chem. 977 (1–3) (2011): 22–8.
   Web of Science ®Google Scholar
• Hornbuckle, K. and L. Robertson. “Polychlorinated biphenyls (PCBs): sources, exposures, toxicities.” Environ. sci.technol. 44 (8) (2010): 2749–51.
   PubMed Web of Science ®Google Scholar
• Robertson, L. W. and L. G. Hansen PCBs: recent advances in environmental toxicology and health effects (Lexington, KY: University Press of Kentucky, 2001).
   Google Scholar
• Haubner, R., M. Wilhelm, R. Weissenbacher, and B. Lux. Boron nitrides—properties, synthesis and applications. In High Performance Non-Oxide Ceramics II. Volume 102 of the series Structure and Bonding (Springer-Verlag Berlin Heidelberg, 2002), 1–45.
   Google Scholar
• Chen, X., P. Wu, M. Rousseas, D. Okawa, Z. Gartner, A. Zettl, and C. R. Bertozzi. “Boron nitride nanotubes are noncytotoxic and can be functionalized for interaction with proteins and cells.” J.Am. Chem. Soc. 131 (3) (2009): 890–1.
   PubMed Web of Science ®Google Scholar
• Giahi, M., M. Mirzaei, M. Meskinfam, and M. Yousefi. “Density functional studies of the fluorine-terminated boron nitride nanotubes through computations of quadrupole coupling constants.” Comput.Theor. Chem. 977 (1–3) (2011): 29–33.
   Web of Science ®Google Scholar
• Wu, A., Q. Song, L. Yang, and Q. Hao. “The stability and electronic structures of B or/and N doped SiC nanotubes: A first-principles study.” Comput.Theor. Chem. 977 (1–3) (2011): 92–6.
   Web of Science ®Google Scholar
• Beheshtian, J., Z. Bagheri, M. Kamfiroozi, and A. Ahmadi. “Toxic CO detection by B12N12 nanocluster.” Microelectron. J. 42 (12) (2011): 1400–3.
   Web of Science ®Google Scholar
• Xie, Y., Y. P. Huo, and J. M. Zhang. “First-principles study of CO and NO adsorption on transition metals doped (8, 0) boron nitride nanotube.” Appl. Surf. Sci. 258 (17) (2012): 6391–7.
   Web of Science ®Google Scholar
• Lei, W., D. Portehault, Sin. D.Liu, and Y. Chen. “Porous boron nitride nanosheets for effective water cleaning.” Nat. commun. 4 (2013): 1777, doi:10.1038/ncomms2818.
   PubMed Web of Science ®Google Scholar
• Fu, M., H. Xing, Fen. X.Chen, C. M. L. Wu, R. R. Zhao, and C. Cheng. “Ultrathin-shell boron nitride hollow spheres as sorbent for dispersive solid-phase extraction of polychlorinated biphenyls from environmental water samples.” J.Chromatogr. A 1369 (2014): 181–5.
   PubMed Web of Science ®Google Scholar
• Yu, J., Y. Chen, and B. M. Cheng. “Dispersion of Boron Nitride Nanotubes in Aqueous Solution with the Help of Ionic Surfactants.” Sol. State Commun. 149(19–20) (2009): 763–6.
   Web of Science ®Google Scholar
• Cohen, M. L. and A. Zettl. “The Physics of Boron Nitride Nanotubes, Phys.” Today 63 (11) (2010): 34–8.
   Web of Science ®Google Scholar
• Ciofani, G., S. Danti, G. G. Genchi, D. D'Alessandro, J. L. Pellequer, M. Odorico, V. Mattoli, and M. Giorgi. “Pilot in vivo toxicological investigation of boron nitride nanotubes.” Int. J. Nanomedicine 7 (2012): 19–24.
   PubMed Web of Science ®Google Scholar
• Golberg, D., Y. Bando, Y. Huang, T. Terao, M. Mitome, C. Tang, and C. Zhi. “Boron nitride nanotubes and nanosheets.” ACS Nano 4 (2010): 2979–93.
   PubMed Web of Science ®Google Scholar
• Kalay, S., Z. Yilmaz, O. Sen, M. Emanet, E. Kazanc, and M. Çulha. “Synthesis of boron nitride nanotubes and their applications.” Beilstein J. Nanotechnol. 6 (2015): 84–102.
   PubMed Web of Science ®Google Scholar
• Young, D. C. Appendix A. A.2.3 GAMESS. In Computational Chemistry: A Practical Guide for Applying Techniques to Real World Problems. (New York, NY: Wiley-Interscience, 2002): 1–45. doi:10.1002/0471220655.
   Google Scholar
• Fu, M., H. Xing, X. Chen, R. Zhao, C. Zhi, and C. L. Wu. “Boron nitride nanotubes as novel sorbent for solid-phase microextraction of polycyclic aromatic hydrocarbons in environmental water samples.” Anal.bioanal. chem. 406 (24) (2014): 5751–4.
   PubMed Web of Science ®Google Scholar
• Li, Y. and H. Li. “Structures and Electronic, Optical Properties of Hydrogen Nanowires Encapsulated in Single-walled Boron Nitride Nanotubes.” J.Mater. Sci.Technol. 26 (6) (2010): 542–6.
   Web of Science ®Google Scholar
• Beheshtian, J., A. A. Peyghan, and Z. Bagheri. “Detection of phosgene by Sc-doped BN nanotubes: a DFT study.” Sensor. Actuator. B: Chem. 171 (2012): 846–52.
   Web of Science ®Google Scholar
• Noei, M., H. Asadi, A. A. Salari, and S. M. R. Hosseini Mahjoob. “Adsorption of pyridine by using BN nanotube: A DFT.” Indian J.Fund.Appl. Life Sci. 4 (2) (2014): 679–85.
   Google Scholar
• Ju, S. P., Y. C. Wang, and T. W. Lien. “Tuning the electronic properties of boron nitride nanotube by mechanical uni-axial deformation: A DFT study.” Nanoscale res. lett. 6 (1) (2011): 1–11.
   PubMedGoogle Scholar
• Ahmadi, R. and M. Pirahan-Foroush. “Fullerene effect on chemical properties of antihypertensive clonidine in water phase.” AMHSR 12 (2014): 39–43.
   Google Scholar
• Ahmadi, R. and M. Pirahan-Foroush. “Ab initio studies of fullerene effect on chemical properties of naphazoline drop.” AMHSR 12 (2014): 86–90.
   Google Scholar
• Khan, E., A. Shukla, A. Srivastava, S. Tandon, and P. Tandon. “Molecular structure, spectral analysis and hydrogen bonding analysis of ampicillin trihydrate: a combined DFT and AIM approach.” New J. Chem. 2015 doi: 10.1039/C5NJ01779C.
   Web of Science ®Google Scholar