10.1007/s40097-017-0237-2

A computational study of nitramide adsorption on the electrical properties of pristine and C-replaced boron nitride nanosheet

HTML PDF
  • Mahdi Rezaei-Sameti*1,
  • Neda Javadi Jukar1,
  1. Department of Applied Chemistry, Faculty of Science, Malayer University, Malayer, 65174, IR
Cover Image

Published in Issue 05-08-2017

How to Cite

Rezaei-Sameti, M., & Jukar, N. J. (2017). A computational study of nitramide adsorption on the electrical properties of pristine and C-replaced boron nitride nanosheet. Journal of Nanostructure in Chemistry, 7(3 (September 2017). https://doi.org/10.1007/s40097-017-0237-2
Crossref
Scopus
Google Scholar
Europe PMC

HTML views: 46

PDF views: 109

Abstract

Abstract The aims of this work is to scrutinize the structural, physical and electrical properties of nitroamine (NH 2 NO 2 ) adsorption on the outer and inner surface of pristine and C-replacing boron nitride nanosheet (BN nanosheet), using density functional theory methods at cam-B3LYP/6-31G (d) level of theory. Inspections of determined results represent that the adsorption of nitramide on the outer surface of pristine and C-replaced BN nanosheet is exothermic and on the inner surface it is endothermic. The deformation energy of system displays that the geometry and structure of BN nanosheet and nitramide in the BN nanosheet/NH 2 NO 2 complex change significantly from the original state, whereas the quantum parameters and gap energy of the BN nanosheet/NH 2 NO 2 system alter slightly from the original state. The nuclear magnetic resonance and molecular electrostatic potential consequences exhibit that in the BN nanosheet/NH 2 NO 2 complex, the highest density of electrons is concentrated surrounding the NH 2 NO 2 molecule.

Keywords

  • Boron nitride nanosheet,
  • C replaced,
  • NH2NO2 adsorption,
  • Density functional theory,
  • Molecular electrostatic potential
HTML PDF

References

  1. Novoselov et al. (2004) Electric field effect in atomically thin carbon films (pp. 666-669) https://doi.org/10.1126/science.1102896
  2. Geim and Novoselov (2007) The rise of graphene (pp. 183-191) https://doi.org/10.1038/nmat1849
  3. Zhang et al. (2005) Experimental observation of the quantum Hall effect and Berry’s phase in graphene (pp. 201-204) https://doi.org/10.1038/nature04235
  4. Morozov et al. (2008) Giant intrinsic carrier mobilities in graphene and its bilayer (pp. 016602-016604) https://doi.org/10.1103/PhysRevLett.100.016602
  5. Novoselov et al. (2007) Room-temperature quantum Hall effect in graphene https://doi.org/10.1126/science.1137201
  6. Zhou et al. (2011) Stability and electronic structure of bilayer graphone
  7. Pujari and Kanhere (2009) Density functional investigations of defect-induced mid-gap states in graphane (pp. 21063-21067) https://doi.org/10.1021/jp907640t
  8. Lu et al. (2009) Gas detection using low-temperature reduced graphene oxide sheets (pp. 083111-083113) https://doi.org/10.1063/1.3086896
  9. Pashangpour et al. (2013) A comparison of electronic transport properties of graphene with hexagonal boron nitride substrate and graphene, a first principle study 86(269) (pp. 1-6)
  10. Robinson et al. (2008) NO2 and humidity sensing characteristics of few-layer graphene (pp. 3137-3140) https://doi.org/10.1021/nl8013007
  11. Yoon et al. (2011) Carbon dioxide gas sensor using a graphene sheet (pp. 310-331) https://doi.org/10.1016/j.snb.2011.03.035
  12. Sakhavand and Shahsavari (2014) Synergistic behavior of tubes, junctions, and sheets imparts mechano-mutable functionality in 3D porous boron nitride nanostructures 118(39) (pp. 22730-22738) https://doi.org/10.1021/jp5044706
  13. Zhou et al. (2011) Stability and electronic structure of bilayer graphone
  14. Ahin et al. (2009) Magnetization of graphane by dehydrogenation
  15. Boukhvalov et al. (2008) Hydrogen on graphene: Electronic structure, total energy, structural distortions and magnetism from first-principles calculations
  16. Nair et al. (2010) Fluorographene: a two-dimensional counterpart of teflon (pp. 2877-2884) https://doi.org/10.1002/smll.201001555
  17. Ahin et al. (2011) Structures of fluorinated graphene and their signatures (pp. 115432-115438) https://doi.org/10.1103/PhysRevB.83.115432
  18. Withers et al. (2010) Electron properties of fluorinated single-layer graphene transistors https://doi.org/10.1103/PhysRevB.82.073403
  19. Li et al. (2017) Excellent performance for water purification achieved by activated porous boron nitride nanosheets (pp. 186-193) https://doi.org/10.1016/j.matchemphys.2017.02.049
  20. Li et al. (2014) Cr(III) adsorption by fluorinated activated boron nitride: a combined experimental and theoretical investigation (pp. 14815-14821) https://doi.org/10.1039/c4ra01684j
  21. Park and Louie (2008) Energy gaps and Stark effect in boron nitride nanoribbons (pp. 2200-2203) https://doi.org/10.1021/nl080695i
  22. Zhang and Guo (2008) Energy-gap modulation of BN ribbons by transverse electric fields: first-principles calculations (pp. 075403-075405) https://doi.org/10.1103/PhysRevB.77.075403
  23. Sun et al. (2008) Electronic structures of SiC nanoribbons
  24. Botello-Méndez et al. (2008) Magnetic behavior in zinc oxide zigzag nanoribbons (pp. 1562-1565) https://doi.org/10.1021/nl072511q
  25. Li et al. (2010) Electronic structures and magnetic properties of GaN sheets and nanoribbons (pp. 11390-11395) https://doi.org/10.1021/jp1024558
  26. Zhang et al. (2007) Synthesis and optical characterization of single-crystalline AlN nanosheets (pp. 317-320) https://doi.org/10.1016/j.ssc.2007.05.039
  27. Lopez et al. (2012) Electronic structure calculations on edge functionalised armchair boron nitride nanoribbons 116(29) (pp. 15675-15681) https://doi.org/10.1021/jp3036583
  28. Anota et al. (2013) A density functional theory analysis for adsorption of the amine group on graphene and BN nanosheets (pp. 321-328) https://doi.org/10.1007/s00894-012-1539-4
  29. Barsan et al. (2007) Metal oxide-based gas sensor research: how to? 121(1) (pp. 18-35)
  30. Lin et al. (2010) 100-GHz transistors from Wafer-scale epitaxial graphene (pp. 1294-1297) https://doi.org/10.1126/science.1204428
  31. Zhao et al. (2012) Density functional theory studies on the adsorption of NH2NO2 on Al13 cluster (pp. 395-410) https://doi.org/10.1007/s10876-012-0441-7
  32. Bhattacharya et al. (2012) Band gap functionalization of BN sheet https://doi.org/10.1103/PhysRevB.85.035415
  33. Zhang et al. (2009) Stability and electronic properties of small boron nitride nanotubes
  34. Zheng et al. (2008) Half metallicity along the edges of zigzag boron nitride nanoribbons
  35. Neek-Amal et al. (2013) Boron nitride monolayer: a strain tunable nanosensor 117(25) (pp. 13261-13267) https://doi.org/10.1021/jp402122c
  36. Li et al. (2008) Functionalization of BN nanotubes with dichlorocarbenes https://doi.org/10.1088/0957-4484/19/01/015202
  37. Wang et al. (2011) On the isomerization and dissociation of nitramide encapsulated inside an armchair (5,5) single-walled carbon nanotube (pp. 232-238) https://doi.org/10.1016/j.matchemphys.2011.01.065
  38. Zhang et al. (2014) Response time and mechanism of Pd modified TiO2 gas sensor (pp. 149-154) https://doi.org/10.1016/j.mssp.2013.09.014
  39. Schmidt et al. (1993) General atomic and molecular electronic structure system (pp. 1347-1363) https://doi.org/10.1002/jcc.540141112
  40. Rezaei-Sameti and Yaghoobi (2015) Theoretical study of adsorption of CO gas on pristine and AsGa-doped (4,4) armchair models of BPNTs (pp. 21-29)
  41. Rezaei Sameti (2012) The effect of doping three Al and N atoms on the chemical shielding tensor parameters of the boron phosphide nanotubes: a DFT study (pp. 22-26) https://doi.org/10.1016/j.physb.2011.09.020
  42. Rezaei-Sameti and Samadi Jamil (2016) The adsorption of CO molecule on pristine, As, B, BAs doped (4,4) armchair AlNNTs: a computational study (pp. 1-9)
  43. James et al. (2006) Structural conformation and vibrational spectroscopic studies of 2, 6-bis (p-N,N-dimethyl benzylidene) cyclohexanone using density functional theory (pp. 1381-1392) https://doi.org/10.1002/jrs.1554
  44. Glendening et al. (2003) GaussianInc.
  45. Bulat et al. (2010) Quantitative analysis of molecular surfaces: areas, volumes, electrostatic potentials and average local ionization energies 16(11) (pp. 1679-1691) https://doi.org/10.1007/s00894-010-0692-x
  46. Bulat et al. (2012) Hydrogenation and fluorination of graphene models: analysis via the average local ionization energy 116(33) (pp. 8644-8652) https://doi.org/10.1021/jp3053604