A DFT, AIM and NBO study of adsorption and chemical sensing of iodine by S-doped fullerenes

Sensors and Actuators, B: Chemical

Volumn 196, Issue , 2014, Pages 624-630

  Hassani, Fahimeh ^a   Tavakol, Hossein ^a  

^a ISFAHAN UNIVERSITY OF TECHNOLOGY   (Iran)

Author keywords

Adsorption; DFT; Iodine; S doped fullerenes; Sensors

Indexed keywords

ADSORPTION; ELECTRONIC PROPERTIES; FULLERENES; SENSORS;

ADSORPTION PROCESS; CHEMICAL SENSING; DFT; ELECTRICAL CONDUCTIVITY; IODINE ADSORPTION; IODINE MOLECULE; NON-COVALENT INTERACTION; S-DOPED;

IODINE;

EID: 84896523510     PISSN: 09254005     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.snb.2014.02.051     Document Type: Article

References (44)

1. M.T. Baei The Al-doped carbon nanotubes: a DFT study Fullerenes Nanotubes Carbon Nanostruct. 20 2012 681 687
2. M.L. Lonescu, Y. Zhang, R. Li, H. Abou-Rachid, and X. Sun Nitrogen-doping effects on the growth, structure and electrical performance of carbon nanotubes obtained by spray pyrolysis method Appl. Surf. Sci. 258 2012 4563 4568
3. A.A. Koós, R.J. Nicholls, F. Dillon, K. Kertész, L. Biró, A. Crossley, and N. Grobert Tailoring gas sensing properties of multi-walled carbon nanotubes by in situ modification with Si, P and N Carbon 50 2012 2816 2823
4. J. Liu, H. Liu, Y. Zhang, R. Li, G. Liang, M. Gauthier, and X. Sun Synthesis and characterization of phosphorus-nitrogen doped multiwalled carbon nanotubes Carbon 49 2011 5014 5021
5. F.H. Monteiro, D.G. Larrude, M.E.H. Maia da Costa, L.A. Terrazos, R.B. Capaz, and F.L. Freire Production and characterization of boron-doped single wall carbon nanotubes J. Phys. Chem. C 116 2012 3281 3285
6. G.N. Ilinich, B.L. Moroz, N.A. Rudina, I.P. Prosvirin, and V.I. Bukhtiyarov Growth of nitrogen-doped carbon nanotubes and fibers over a gold-on-alumina catalyst Carbon 50 2012 1186 1196
7. T. Watanabe, S. Tsuda, T. Yamaguchi, and Y. Takano Microwave plasma chemical vapor deposition synthesis of boron-doped carbon nanotube Physica C 470 2010 S608 S609
8. M. Hamadanian, B. Khoshnevisan, and F. Kalantari Fotooh Density functional study of super cell N-doped (10,0) zigzag single-walled carbon nanotubes as CO sensor Struct. Chem. 22 2011 1205 1211
9. E. Cruz-Silva, D.A. Cullen, L. Gu, J.M. Romo-Herrera, E. Muñoz-Sandoval, F. López-Urías, B.G. Sumpter, V. Meunier, J.C. Charlier, D.J. Smith, H. Terrones, and M. Terrones Heterodoped nanotubes: theory, synthesis, and characterization of phosphorus-nitrogen doped multiwalled carbon nanotubes J. Am. Chem. Soc. 2 2008 441 448
10. M.D. Ganji, N. Ahmadian, M. Goodarzi, and H.A. Khorrami Molecular hydrogen interacting with Si-, S- and P-doped C60 fullerenes and carbon nanotube J. Comput. Theor. Nanosci. 8 2011 1392 1399
11. Y.L. Wang, K.H. Su, and J.P. Zhang Studying of B, N, S, Si, and P doped (5,5) carbon nanotubes by the density functional theory Adv. Mater. Res. 463-464 2012 1488 1492
12. A.L.E. Garcia, S.E. Baltazar, A.H. Romero, J.F. Perez Robles, and A. Rubio Influence of S and P doping in a graphene sheet J. Comput. Theor. Nanosci. 5 2008 1 9
13. A. Ahmadi Peyghan, A. Omidvar, N.L. Hadipour, Z. Bagheri, and M. Kamfiroozi Can aluminium nitride nanotubes detect the toxic NH3 molecules Physica E 44 2012 1357 1360
14. A. Ahmadi Peyghan, N.L. Hadipour, M. Kamfiroozi, and Z. Bagheri Theoretical study of aluminum nitride nanotubes for chemical sensing of formaldehyde Sens. Actuators, B 161 2012 1025 1029
15. J. Beheshtian, M.T. Baei, Z. Bagheri, and A. Ahmadi Peyghan Carbon nitride nanotube as a sensor for alkali and alkaline earth cations Appl. Surf. Sci. 246 2013 699 706
16. K. Harada, M. Nakada, K. Matsuda, S. Takahara, K. Hoshino, and K. Sugita Application of carbon nanotube (CNT) to photosensitive diazo/PVA resist (2)-conductivity J. Photopolym. Sci. Technol. 23 2010 137 140
17. Z.J. Li, L. Wang, Y.J. Su, P. Liu, and Y.F. Zhang Semiconducting single-walled carbon nanotubes synthesized by S-doping Nano-Micro Lett. 1 2009 9 13
18. H. Zeng, Z. Sun, Y. Segava, F. Lin, S. Mao, and Z. Xu Conductivity of fullerene-doped optical glasses Chem. Phys. Lett. 338 2001 241 246
19. K.S. Kim, and S.J. Park Synthesis and high electrochemical capacitance of N-doped microporous carbon/carbon nanotubes for supercapacitor J. Electroanal. Chem. 673 2012 58 64
20. L. Liao, and C. Pan Enhanced electrochemical capacitance of nitrogen-doped carbon nanotubes synthesized from amine flames Soft. Nanosci. Lett. 1 2011 16 23
21. G. Karthikeyan, S. Sahoo, G.C. Nayak, and C.K. Das Investigations on doping of poly(3-methyl-thiophene) composites for supercapacitor applications Macromol. Res. 20 2012 351 357
22. C.H. San, and C.W. Hong Quantum analysis on the platinum/nitrogen doped carbon nanotubes for the oxygen reduction reaction at the air cathode of lithium-air batteries and fuel cells J. Electrochem. Soc. 159 2012 116 121
23. 4 cathode material for lithium-ion batteries J. Alloy. Compd. 525 2012 110 113
24. J.R. Baena, M. Gallego, and M. Valcárcel Fullerenes in the analytical sciences TrAC, Trends Anal. Chem. 21 2002 187 198
25. 60 molecule Optic 123 2012 325 328
26. C. Laurence, M.J. Elghomari, and M. Lucon Structure and molecular interactions of anti-thyroid drugs. Part 1. Dipole moments of carbimazole and methimazole, and conformation of carbimazole J. Chem. Soc., Perkin Trans. 2 2 1998 1159 1162
27. H. Tavakol, T. Hadadi, and H. Roohi DFT, AIM, and NBO analyses of 1-methyl-2-thioxoimidazolidin-4-one tautomers and their complexes with iodine, J Struct. Chem. 53 2012 649 658
28. H. Tavakol DFT study of tautomerism in azirine and related systems THEOCHEM 956 2010 97 102
29. H. Tavakol Computational study of simple and water-assisted tautomerism of 1, 3-oxazine-4,6-diones and 1,3-thiazine-4,6-diones Mol. Simul. 36 2010 391 402
30. H. Tavakol DFT and MP2 study of simple and water-assisted tautomerism in amidrazones Struct. Chem. 22 2011 1165 1177
31. M.J. Frisch et al. Gaussian 09, Revision A. 1 2009 Gaussian, Inc. Wallingford, CT
32. A.D. Becke Density-functional thermochemistry, III. The role of exact exchange J. Chem. Phys. 98 1993 5648 5654
33. T.C. Lee, W.T. Yang, and R.G. Parr Density-functional crystal orbital study on the structures and energetics of polyacetylene isomers Phys. Rev. B: Condens. Matter 37 1988 785 789
34. Precomputed vibrational scaling factors. National Institute of Standards and Technology, Computational Chemistry Comparison and Benchmark DataBase, ©2002 copyright by the U.S. .
35. S. Mietrus, and E. Scrocco Correlation of observed and model vibrational frequencies for aqueous organic acids J. Chem. Phys. 55 1981 117 122
36. E. D. Glendening, A. E. Reed, J. E. Carpenter, F. Weinhold, NBO Version 3.1.
37. R.F.W. Bader Atoms in Molecules. A Quantum Theory 1990 Oxford University Press New York, NY
38. N.M. O'Boyle, A.L. Tenderholt, and K.M. Langner cclib: A library for package-independent computational chemistry algorithms, J Comp. Chem. 29 2008 839 845
39. S. Glenis, S. Cooke, X. Chen, and M.M. Labes Evidence for the existence of sulfur-doped fullerenes from elucidation of their photophysical properties Chem. Mater. 8 1996 123 127
40. S.M. Shih, W.F. Su, Y.J. Lin, C.S. Wu, and C.D. Chen Two-dimensional arrays of self-assembled gold and sulfur-containing fullerene nanoparticles Langmuir 18 2002 3332 3335
41. 60 films Mater. Lett. 33 1997 27 30
42. F.H. Allen, O. Kennard, and D.G. Watson Tables of bond lengths determined by X-ray and neutron diffraction. Part I. Bond lengths in organic compounds J. Chem. Soc., Perkin Trans. 2 2 1987 S1 S19
43. S. Gartner Superconductivity in doped fullerenes Adv. Solid State 32 1992 295 315
44. S.S. Li Semiconductor Physical Electronics second ed. 2006 Springer USA